diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index cafdc811bb..ed6e717e78 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -58,14 +58,12 @@ jobs: - name: Install conda dependencies run: | - micromamba install -n a2 -c conda-forge enumlib packmol bader openbabel openff-toolkit==0.16.2 openff-interchange==0.3.22 --yes + micromamba install -n a2 -c conda-forge enumlib packmol bader openbabel abinit openff-toolkit==0.16.2 openff-interchange==0.3.22 --yes - name: Install dependencies run: | micromamba activate a2 python -m pip install --upgrade pip - mkdir -p ~/.abinit/pseudos - cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos uv pip install .[strict,strict-forcefields,tests,abinit] uv pip install torch-runstats uv pip install --no-deps nequip==0.5.6 diff --git a/pyproject.toml b/pyproject.toml index adcc5448f5..4718e2a1f2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -38,7 +38,8 @@ dependencies = [ ] [project.optional-dependencies] -abinit = ["abipy>=0.9.3"] +#abinit = ["abipy>=0.9.3"] +abinit = ["abipy @ git+https://github.com/abinit/abipy.git"] # tmp amset = ["amset>=0.4.15", "pydash"] cclib = ["cclib"] mp = ["mp-api>=0.37.5"] diff --git a/src/atomate2/abinit/files.py b/src/atomate2/abinit/files.py index af05b9f94d..4377356977 100644 --- a/src/atomate2/abinit/files.py +++ b/src/atomate2/abinit/files.py @@ -2,29 +2,44 @@ from __future__ import annotations +import contextlib import logging import os +from pathlib import Path from typing import TYPE_CHECKING from abipy.flowtk.utils import abi_extensions +from jobflow.core.job import job from monty.serialization import loadfn +from atomate2 import SETTINGS from atomate2.abinit.utils.common import INDIR_NAME +from atomate2.common.files import delete_files, gzip_files from atomate2.utils.file_client import FileClient, auto_fileclient +from atomate2.utils.path import strip_hostname if TYPE_CHECKING: from collections.abc import Iterable - from pathlib import Path from abipy.abio.inputs import AbinitInput from pymatgen.core.structure import Structure + from atomate2.abinit.sets.anaddb import AnaddbInputGenerator from atomate2.abinit.sets.base import AbinitInputGenerator + from atomate2.abinit.sets.mrgddb import MrgddbInputGenerator +__all__ = [ + "del_gzip_files", + "fname2ext", + "load_abinit_input", + "out_to_in", + "write_abinit_input_set", + "write_anaddb_input_set", + "write_mrgddb_input_set", +] logger = logging.getLogger(__name__) - ALL_ABIEXTS = abi_extensions() @@ -37,6 +52,10 @@ def fname2ext(filepath: Path | str) -> None | str: if "_" not in filename: return None ext = filename.split("_")[-1].replace(".nc", "") + if "1WF" in ext: + ext = "1WF" + if "DEN" in ext and ext[-1].isdigit(): + ext = "1DEN" if ext not in ALL_ABIEXTS: return None return ext @@ -98,10 +117,11 @@ def load_abinit_input( AbinitInput The AbinitInput object. """ + dirpath = strip_hostname(dirpath) # TODO: to FileCLient? abinit_input_file = os.path.join(dirpath, f"{fname}") if not os.path.exists(abinit_input_file): raise NotImplementedError( - f"Cannot load AbinitInput from directory without {fname} file." + f"Cannot load AbinitInput from directory {dirpath} without {fname} file." ) return loadfn(abinit_input_file) @@ -139,3 +159,131 @@ def write_abinit_input_set( raise RuntimeError("AbinitInputSet is not valid.") ais.write_input(directory=directory, make_dir=True, overwrite=False) + + +def write_mrgddb_input_set( + input_set_generator: MrgddbInputGenerator, + prev_outputs: str | Path | list[str] | None = None, + directory: str | Path = ".", +) -> None: + """Write the mrgddb input using a given generator. + + Parameters + ---------- + input_set_generator + The input generator used to write the mrgddb inputs. + prev_outputs + The list of previous directories needed for the calculation. + directory + Directory in which to write the abinit inputs. + """ + mrgis = input_set_generator.get_input_set( + prev_outputs=prev_outputs, + workdir=directory, + ) + if not mrgis.validate(): + raise RuntimeError( + "MrgddbInputSet is not valid. Some previous outputs \ + do not exist." + ) + + mrgis.write_input(directory=directory, make_dir=True, overwrite=False) + + +def write_anaddb_input_set( + structure: Structure, + input_set_generator: AnaddbInputGenerator, + prev_outputs: str | Path | list[str] | None = None, + directory: str | Path = ".", +) -> None: + """Write the anaddb input using a given generator. + + Parameters + ---------- + input_set_generator + The input generator used to write the anaddb inputs. + prev_outputs + The list of previous directories needed for the calculation. + directory + Directory in which to write the abinit inputs. + """ + anais = input_set_generator.get_input_set( + structure=structure, + prev_outputs=prev_outputs, + ) + if not anais.validate(): + raise RuntimeError( + "AnaddbInputSet is not valid. Some previous outputs \ + do not exist." + ) + + anais.write_input(directory=directory, make_dir=True, overwrite=False) + + +# TODO: does not take the directories of the store_inputs +@job +def del_gzip_files( + outputs: list, + exclude_files_from_zip: list[str | Path] | None = None, + delete: bool = True, + exclude_files_from_del: list[str | Path] | None = None, + include_files_to_del: list[str | Path] | None = None, +) -> None: + r"""Delete and gzip files from a previous Job or Flow. + + Parameters + ---------- + outputs + Outputs of the Job or Flow that needs its files deleted/compressed. + exclude_files_from_zip + Filenames to exclude from the compression. + Supports glob file matching, e.g., "\*.dat". + delete: bool = True, + Activates the deletion of the files or not. + exclude_files_from_del + Filenames to exclude from the compression. + Supports glob file matching, e.g., "\*.dat". + include_files_to_del + Filenames to include as a list of str or Path objects given relative to + directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files + in the directory will be deleted. + """ + dirs_to_clean = [] + for o in outputs: + with contextlib.suppress(TypeError, AttributeError): + dirs_to_clean.append(o.dir_name) + with contextlib.suppress(TypeError, AttributeError, KeyError): + dirs_to_clean.extend(o["dirs"]) + with contextlib.suppress(TypeError, AttributeError, KeyError): + dirs_to_clean.append(o["dir_name"]) # to zip run_rf and generate_perts + with contextlib.suppress(TypeError, AttributeError, KeyError): + dirs_to_clean.extend( + o.history_dirs + ) # to clean dirs unconverged and restarted + + recursiv_dirs_to_clean = [] + for dz_ in dirs_to_clean: + dz = strip_hostname(dz_) + recursiv_dirs_to_clean.append(Path(dz)) + for root, _, _ in os.walk(dz): + recursiv_dirs_to_clean.append(Path(root)) + # to take its own directory into account + recursiv_dirs_to_clean.append(Path(os.getcwd())) + + if delete: + if include_files_to_del is None: + include_files_to_del = SETTINGS.ABINIT_FILES_TO_DEL + for d in recursiv_dirs_to_clean: + delete_files( + directory=strip_hostname(d), + include_files=include_files_to_del, + exclude_files=exclude_files_from_del, + allow_missing=True, + ) + + for d in recursiv_dirs_to_clean: + gzip_files( + directory=strip_hostname(d), + exclude_files=exclude_files_from_zip, + force=True, + ) diff --git a/src/atomate2/abinit/flows/dfpt.py b/src/atomate2/abinit/flows/dfpt.py new file mode 100644 index 0000000000..d7da3f7db8 --- /dev/null +++ b/src/atomate2/abinit/flows/dfpt.py @@ -0,0 +1,276 @@ +"""DFPT abinit flow makers.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +import abipy.core.abinit_units as abu +from abipy.abio.factories import scf_for_phonons +from jobflow import Flow, Maker + +from atomate2.abinit.jobs.anaddb import AnaddbDfptDteMaker, AnaddbMaker +from atomate2.abinit.jobs.core import StaticMaker +from atomate2.abinit.jobs.mrgddb import MrgddbMaker +from atomate2.abinit.jobs.response import ( + DdeMaker, + DdkMaker, + DteMaker, + generate_dde_perts, + generate_dte_perts, + run_rf, +) +from atomate2.abinit.powerups import update_factory_kwargs, update_user_abinit_settings +from atomate2.abinit.sets.core import ShgStaticSetGenerator, StaticSetGenerator + +if TYPE_CHECKING: + from pathlib import Path + + from pymatgen.core.structure import Structure + + from atomate2.abinit.jobs.base import BaseAbinitMaker + + +@dataclass +class DfptFlowMaker(Maker): + """ + Maker to generate a DFPT flow with abinit. + + The classmethods allow to tailor the flow for specific properties + accessible via DFPT. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + static_maker : .BaseAbinitMaker + The maker to use for the static calculation. + ddk_maker : .BaseAbinitMaker + The maker to use for the DDK calculations. + dde_maker : .BaseAbinitMaker + The maker to use for the DDE calculations. + dte_maker : .BaseAbinitMaker + The maker to use for the DTE calculations. + mrgddb_maker : .Maker + The maker to merge the DDE and DTE DDB. + use_dde_sym : bool + True if only the irreducible DDE perturbations should be considered, + False otherwise. + dte_skip_permutations: Since the current version of abinit always performs + all the permutations of the perturbations, even if only one is asked, + if True avoids the creation of inputs that will produce duplicated outputs. + """ + + name: str = "DFPT" + static_maker: BaseAbinitMaker = field( + default_factory=lambda: StaticMaker( + input_set_generator=StaticSetGenerator(factory=scf_for_phonons) + ) + ) + ddk_maker: BaseAbinitMaker | None = field(default_factory=DdkMaker) # | + dde_maker: BaseAbinitMaker | None = field(default_factory=DdeMaker) # | + dte_maker: BaseAbinitMaker | None = field(default_factory=DteMaker) # | + mrgddb_maker: Maker | None = field(default_factory=MrgddbMaker) # | + anaddb_maker: Maker | None = field(default_factory=AnaddbMaker) # | + use_dde_sym: bool = True + dte_skip_permutations: bool | None = False + + def __post_init__(self) -> None: + """Process post-init configuration.""" + if self.dde_maker and not self.ddk_maker: + raise ValueError( + "DDK calculations are required to continue \ + with the DDE calculations. Either provide a DDK Maker \ + or remove the DDE one." + ) + if self.dte_maker and not self.dde_maker: + raise ValueError( + "DDE calculations are required to continue \ + with the DTE calculations. Either provide a DDE Maker \ + or remove the DTE one." + ) + if self.dte_maker and self.use_dde_sym: + raise ValueError( + "DTE calculations require all the DDE perturbations, \ + the use of symmetries is not allowed." + ) + if self.anaddb_maker and not self.mrgddb_maker: + raise ValueError( + "Anaddb should be used to analyze a merged DDB. \ + Either provide a Mrgddb Maker \ + or remove the AnaddbMaker." + ) + + def make( + self, + structure: Structure | None = None, + restart_from: str | Path | None = None, + ) -> Flow: + """ + Create a DFPT flow. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + restart_from : str or Path or None + One previous directory to restart from. + + Returns + ------- + Flow + A DFPT flow + """ + static_job = self.static_maker.make(structure, restart_from=restart_from) + + jobs = [static_job] + + if self.ddk_maker: + # the use of symmetries is not implemented for DDK + perturbations = [{"idir": 1}, {"idir": 2}, {"idir": 3}] + ddk_jobs = [] + outputs: dict[str, list] = {"dirs": []} + for ipert, pert in enumerate(perturbations): + ddk_job = self.ddk_maker.make( + perturbation=pert, + prev_outputs=static_job.output.dir_name, + ) + ddk_job.append_name(f"{ipert+1}/{len(perturbations)}") + + ddk_jobs.append(ddk_job) + outputs["dirs"].append(ddk_job.output.dir_name) + + ddk_calcs = Flow(ddk_jobs, outputs) + jobs.append(ddk_calcs) + + if self.dde_maker: + # generate the perturbations for the DDE calculations + dde_perts = generate_dde_perts( + gsinput=static_job.output.input.abinit_input, + use_symmetries=self.use_dde_sym, + ) + jobs.append(dde_perts) + + # perform the DDE calculations + dde_calcs = run_rf( + perturbations=dde_perts.output["perts"], + rf_maker=self.dde_maker, + prev_outputs=[static_job.output.dir_name, ddk_calcs.output["dirs"]], + ) + jobs.append(dde_calcs) + + if self.dte_maker: + phonon_pert = False + + # To uncomment once there is a PhononMaker or something similar + # if self.ph_maker: + # phonon_pert = True + + # generate the perturbations for the DTE calculations + dte_perts = generate_dte_perts( + gsinput=static_job.output.input.abinit_input, + skip_permutations=self.dte_skip_permutations, + phonon_pert=phonon_pert, + ) + jobs.append(dte_perts) + + # perform the DTE calculations + dte_calcs = run_rf( + perturbations=dte_perts.output["perts"], + rf_maker=self.dte_maker, + prev_outputs=[ + static_job.output.dir_name, + dde_calcs.output["dirs"], + ], + ) + jobs.append(dte_calcs) + + if self.mrgddb_maker: + # merge the DDE and DTE DDB. + + prev_outputs = [dde_calcs.output["dirs"]] + if self.dte_maker: + prev_outputs.append(dte_calcs.output["dirs"]) + + mrgddb_job = self.mrgddb_maker.make( + prev_outputs=prev_outputs, + ) + + jobs.append(mrgddb_job) + + if self.anaddb_maker: + # analyze a merged DDB. + + anaddb_job = self.anaddb_maker.make( + structure=mrgddb_job.output.structure, + prev_outputs=mrgddb_job.output.dir_name, + ) + + jobs.append(anaddb_job) + + # TODO: implement the possibility of other DFPT WFs (phonons,...) + # if self.wfq_maker: + # ... + + # return Flow(jobs, output=jobs[-1].output, name=self.name) # TODO: fix outputs + return Flow( + jobs, output=[j.output for j in jobs], name=self.name + ) # TODO: fix outputs + + +@dataclass +class ShgFlowMaker(DfptFlowMaker): + """ + Maker to compute the static DFPT second-harmonic generation tensor. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + scissor: float + A rigid shift of the conduction bands in eV. + """ + + name: str = "DFPT Chi2 SHG" + anaddb_maker: Maker | None = field(default_factory=AnaddbDfptDteMaker) + use_dde_sym: bool = False + static_maker: BaseAbinitMaker = field( + default_factory=lambda: StaticMaker(input_set_generator=ShgStaticSetGenerator()) + ) + scissor: float | None = None + + def make( + self, + structure: Structure | None = None, + restart_from: str | Path | None = None, + ) -> Flow: + """ + Create a DFPT flow. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + restart_from : str or Path or None + One previous directory to restart from. + + Returns + ------- + Flow + A DFPT flow + """ + shg_flow = super().make(structure=structure, restart_from=restart_from) + + if self.scissor: + shg_flow = update_user_abinit_settings( + shg_flow, + {"dfpt_sciss": self.scissor * abu.eV_Ha}, + name_filter="Scf calculation", + ) + shg_flow = update_factory_kwargs( + shg_flow, + {"nbdbuf": 0}, + name_filter="Scf calculation", + ) + + return shg_flow diff --git a/src/atomate2/abinit/jobs/anaddb.py b/src/atomate2/abinit/jobs/anaddb.py new file mode 100644 index 0000000000..27db25ee6d --- /dev/null +++ b/src/atomate2/abinit/jobs/anaddb.py @@ -0,0 +1,115 @@ +"""Merge DDB jobs for merging DDB files from ABINIT calculations.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field +from pathlib import Path +from typing import TYPE_CHECKING + +import jobflow +from jobflow import Maker, Response, job + +from atomate2.abinit.files import write_anaddb_input_set +from atomate2.abinit.jobs.base import setup_job +from atomate2.abinit.run import run_anaddb +from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc +from atomate2.abinit.sets.anaddb import ( + AnaddbDfptDteInputGenerator, + AnaddbInputGenerator, +) + +if TYPE_CHECKING: + from pymatgen.core.structure import Structure + + from atomate2.abinit.utils.history import JobHistory + +logger = logging.getLogger(__name__) + +__all__ = ["AnaddbDfptDteMaker", "AnaddbMaker"] + + +@dataclass +class AnaddbMaker(Maker): + """Maker to create a job to analyze a DDB file with the utility anaddb. + + Parameters + ---------- + name : str + The job name. + """ + + name: str = "Anaddb" + input_set_generator: AnaddbInputGenerator = field( + default_factory=AnaddbInputGenerator + ) + wall_time: int | None = None + + @property + def calc_type(self) -> str: + """Get the type of calculation for this maker.""" + return self.input_set_generator.calc_type + + @job(output_schema=AnaddbTaskDoc) + def make( + self, + structure: Structure, + prev_outputs: str | list[str] | None = None, + history: JobHistory | None = None, + ) -> jobflow.Response: + """ + Return an AnaDDB jobflow.Job. + + Parameters + ---------- + prev_outputs : TODO: add description from sets.base + history : JobHistory + A JobHistory object containing the history of this job. + """ + # Setup job and get general job configuration + config = setup_job( + structure=None, + prev_outputs=prev_outputs, + restart_from=None, + history=history, + wall_time=self.wall_time, + ) + + # Write anaddb input set + write_anaddb_input_set( + structure=structure, + input_set_generator=self.input_set_generator, + prev_outputs=prev_outputs, + directory=config.workdir, + ) + + # Run anaddb + run_anaddb( + wall_time=config.wall_time, + start_time=config.start_time, + ) + + # parse Anaddb DDB output + task_doc = AnaddbTaskDoc.from_directory( + Path.cwd(), + # **self.task_document_kwargs, + ) + task_doc.task_label = self.name + + return Response(output=task_doc) + + +@dataclass +class AnaddbDfptDteMaker(AnaddbMaker): + """Maker to get info from DFPT calculations (with DTE) from a merged DDB file. + + Parameters + ---------- + name : str + The job name. + """ + + name: str = "Anaddb" + input_set_generator: AnaddbInputGenerator = field( + default_factory=AnaddbDfptDteInputGenerator + ) diff --git a/src/atomate2/abinit/jobs/base.py b/src/atomate2/abinit/jobs/base.py index 148089914b..1b14ef4b77 100644 --- a/src/atomate2/abinit/jobs/base.py +++ b/src/atomate2/abinit/jobs/base.py @@ -16,12 +16,13 @@ from atomate2.abinit.files import write_abinit_input_set from atomate2.abinit.run import run_abinit from atomate2.abinit.schemas.calculation import TaskState +from atomate2.abinit.schemas.outfiles import AbinitStoredFile from atomate2.abinit.schemas.task import AbinitTaskDoc from atomate2.abinit.utils.common import UnconvergedError from atomate2.abinit.utils.history import JobHistory if TYPE_CHECKING: - from collections.abc import Sequence + from collections.abc import Callable, Sequence from abipy.flowtk.events import AbinitCriticalWarning from pymatgen.core.structure import Structure @@ -99,6 +100,55 @@ def setup_job( ) +_DATA_OBJECTS = [ # either str (TaskDoc fields) or MSONable class + # BandStructure, + # BandStructureSymmLine, + # DOS, + # Dos, + # CompleteDos, + # VolumetricData, + # Trajectory, + # DdbFileStr, + # PotFileBStr, + AbinitStoredFile, +] + + +def abinit_job(method: Callable) -> job: + """ + Decorate the ``make`` method of ABINIT job makers. + + This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures common + settings for all abinit jobs. For example, it ensures that large data objects + (band structures, density of states, DDB, etc) are all stored in the + atomate2 data store. It also configures the output schema to be an Abinit + :obj:`.TaskDocument`. + + Any makers that return Abinit jobs (not flows) should decorate the ``make`` method + with @abinit_job. For example: + + .. code-block:: python + + class MyAbinitMaker(BaseAbinitMaker): + @abinit_job + def make(structure): + # code to run abinit job. + pass + + Parameters + ---------- + method : callable + A BaseAbinitMaker.make method. This should not be specified directly and is + implied by the decorator. + + Returns + ------- + callable + A decorated version of the make function that will generate Abinit jobs. + """ + return job(method, data=_DATA_OBJECTS, output_schema=AbinitTaskDoc) + + @dataclass class BaseAbinitMaker(Maker): """ @@ -116,6 +166,8 @@ class BaseAbinitMaker(Maker): Keyword arguments that will get passed to :obj:`.run_abinit`. task_document_kwargs : dict[str, Any] Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. + stop_jobflow_on_failure : bool + If True, stop all other jobs of the flow. False by default. """ input_set_generator: AbinitInputGenerator @@ -123,6 +175,7 @@ class BaseAbinitMaker(Maker): wall_time: int | None = None run_abinit_kwargs: dict[str, Any] = field(default_factory=dict) task_document_kwargs: dict[str, Any] = field(default_factory=dict) + stop_jobflow_on_failure: bool = False # class variables CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = () @@ -136,7 +189,7 @@ def calc_type(self) -> str: """Get the type of calculation for this maker.""" return self.input_set_generator.calc_type - @job + @abinit_job def make( self, structure: Structure | None = None, @@ -184,6 +237,7 @@ def make( task_doc = AbinitTaskDoc.from_directory( Path.cwd(), + additional_fields={"history_dirs": config.history.prev_dirs}, **self.task_document_kwargs, ) task_doc.task_label = self.name @@ -225,7 +279,7 @@ def get_response( return Response( output=task_document, stop_children=True, - stop_jobflow=False, + stop_jobflow=self.stop_jobflow_on_failure, stored_data={"error": unconverged_error}, ) diff --git a/src/atomate2/abinit/jobs/core.py b/src/atomate2/abinit/jobs/core.py index 0f7958c7ad..bfbd2b763c 100644 --- a/src/atomate2/abinit/jobs/core.py +++ b/src/atomate2/abinit/jobs/core.py @@ -12,9 +12,8 @@ RelaxConvergenceWarning, ScfConvergenceWarning, ) -from jobflow import Job, job -from atomate2.abinit.jobs.base import BaseAbinitMaker +from atomate2.abinit.jobs.base import BaseAbinitMaker, abinit_job from atomate2.abinit.sets.core import ( LineNonSCFSetGenerator, NonSCFSetGenerator, @@ -27,6 +26,7 @@ if TYPE_CHECKING: from collections.abc import Sequence + from jobflow import Job from pymatgen.core.structure import Structure from atomate2.abinit.sets.base import AbinitInputGenerator @@ -58,7 +58,7 @@ class StaticMaker(BaseAbinitMaker): @dataclass class LineNonSCFMaker(BaseAbinitMaker): - """Maker to create a jobs with a non-scf ABINIT calculation along a line. + """Maker to create a job with a non-scf ABINIT calculation along a line. Parameters ---------- @@ -79,7 +79,7 @@ class LineNonSCFMaker(BaseAbinitMaker): @dataclass class UniformNonSCFMaker(BaseAbinitMaker): - """Maker to create a jobs with a non-scf ABINIT calculation along a line. + """Maker to create a job with a non-scf ABINIT calculation. Parameters ---------- @@ -114,7 +114,7 @@ class NonSCFMaker(BaseAbinitMaker): NscfConvergenceWarning, ) - @job + @abinit_job def make( self, structure: Structure | None = None, diff --git a/src/atomate2/abinit/jobs/mrgddb.py b/src/atomate2/abinit/jobs/mrgddb.py new file mode 100644 index 0000000000..d1cfadefb3 --- /dev/null +++ b/src/atomate2/abinit/jobs/mrgddb.py @@ -0,0 +1,144 @@ +"""Merge DDB jobs for merging DDB files from ABINIT calculations.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field +from pathlib import Path +from typing import TYPE_CHECKING + +import jobflow +import numpy as np +from jobflow import Maker, Response, job + +from atomate2.abinit.files import write_mrgddb_input_set +from atomate2.abinit.jobs.base import setup_job +from atomate2.abinit.run import run_mrgddb +from atomate2.abinit.schemas.mrgddb import MrgddbTaskDoc +from atomate2.abinit.schemas.outfiles import AbinitStoredFile +from atomate2.abinit.sets.mrgddb import MrgddbInputGenerator + +if TYPE_CHECKING: + from collections.abc import Callable + + from atomate2.abinit.utils.history import JobHistory + +logger = logging.getLogger(__name__) + +__all__ = [ + "MrgddbMaker", +] + +_MRGDDB_DATA_OBJECTS = [ + AbinitStoredFile, +] + + +def mrgddb_job(method: Callable) -> job: + """ + Decorate the ``make`` method of mrgddb job makers. + + This is a thin wrapper around :obj:`~jobflow.core.job.job` that configures common + settings for all mrgddb jobs. For example, it ensures that large data objects + (band structures, density of states, Cubes, etc) are all stored in the + atomate2 data store. It also configures the output schema to be a mrgddb + :obj:`.TaskDocument`. + + Any makers that return mrgddb jobs (not flows) should decorate the ``make`` method + with @mrgddb_job. For example: + + .. code-block:: python + + class MyMrgddbMaker(MrgddbMaker): + @mrgddb_job + def make(structure): + # code to run mrgddb job. + pass + + Parameters + ---------- + method : callable + A BaseMrgddbMaker.make method. This should not be specified directly and is + implied by the decorator. + + Returns + ------- + callable + A decorated version of the make function that will generate mrgddb jobs. + """ + return job(method, data=_MRGDDB_DATA_OBJECTS, output_schema=MrgddbTaskDoc) + + +@dataclass +class MrgddbMaker(Maker): + """Maker to create a job with a merge of DDB files from ABINIT. + + Parameters + ---------- + name : str + The job name. + """ + + name: str = "Merge DDB" + input_set_generator: MrgddbInputGenerator = field( + default_factory=MrgddbInputGenerator + ) + # input_set_generator: MrgddbInputGenerator = MrgddbInputGenerator() + wall_time: int | None = None + + @property + def calc_type(self) -> str: + """Get the type of calculation for this maker.""" + return self.input_set_generator.calc_type + + @mrgddb_job + def make( + self, + prev_outputs: list[str] | None = None, + history: JobHistory | None = None, + ) -> jobflow.Response: + """ + Return a MRGDDB jobflow.Job. + + Parameters + ---------- + prev_outputs : TODO: add description from sets.base + history : JobHistory + A JobHistory object containing the history of this job. + """ + # Flatten the list of previous outputs dir + # prev_outputs = [item for sublist in prev_outputs for item in sublist] + prev_outputs = list(np.hstack(prev_outputs)) + + # Setup job and get general job configuration + config = setup_job( + structure=None, + prev_outputs=prev_outputs, + restart_from=None, + history=history, + wall_time=self.wall_time, + ) + + # Write mrgddb input set + write_mrgddb_input_set( + input_set_generator=self.input_set_generator, + prev_outputs=prev_outputs, + directory=config.workdir, + ) + + # Run mrgddb + run_mrgddb( + wall_time=config.wall_time, + start_time=config.start_time, + ) + + # parse Mrgddb DDB output + task_doc = MrgddbTaskDoc.from_directory( + Path.cwd(), + # **self.task_document_kwargs, + ) + task_doc.task_label = self.name + + return Response( + output=task_doc, + ) diff --git a/src/atomate2/abinit/jobs/response.py b/src/atomate2/abinit/jobs/response.py new file mode 100644 index 0000000000..8d5f389dd4 --- /dev/null +++ b/src/atomate2/abinit/jobs/response.py @@ -0,0 +1,280 @@ +"""Jobs for running ABINIT response to perturbations.""" + +from __future__ import annotations + +import itertools +import logging +import os +from dataclasses import dataclass, field +from pathlib import Path +from typing import TYPE_CHECKING, Any, ClassVar + +import numpy as np +from abipy.flowtk.events import ( + AbinitCriticalWarning, + NscfConvergenceWarning, + ScfConvergenceWarning, +) +from jobflow import Flow, Job, Response, job + +from atomate2.abinit.jobs.base import BaseAbinitMaker, abinit_job +from atomate2.abinit.sets.response import ( + DdeSetGenerator, + DdkSetGenerator, + DteSetGenerator, +) + +if TYPE_CHECKING: + from collections.abc import Sequence + + from abipy.abio.inputs import AbinitInput + from pymatgen.core.structure import Structure + + from atomate2.abinit.sets.base import AbinitInputGenerator + from atomate2.abinit.utils.history import JobHistory + +logger = logging.getLogger(__name__) + +__all__ = [ + "DdeMaker", + "DdkMaker", + "DteMaker", + "ResponseMaker", + "generate_dde_perts", + "generate_dte_perts", + "run_rf", +] + + +@dataclass +class ResponseMaker(BaseAbinitMaker): + """Maker for a Response Function ABINIT calculation job. + + Parameters + ---------- + calc_type : str + The type of RF. + name : str + The job name. + """ + + calc_type: str = "RF" + name: str = "RF calculation" + task_document_kwargs: dict = field( + default_factory=lambda: {"files_to_store": ["DDB"]} + ) + input_set_generator: AbinitInputGenerator + stop_jobflow_on_failure: bool = True + + CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = ( + ScfConvergenceWarning, + ) + + @abinit_job + def make( + self, + structure: Structure | None = None, + prev_outputs: str | list[str] | None = None, + restart_from: str | list[str] | None = None, + history: JobHistory | None = None, + perturbation: dict | None = None, + ) -> Job: + """ + Run a RF ABINIT job. The type of RF is defined by self.calc_type. + + Parameters + ---------- + structure : .Structure + A pymatgen structure object + perturbation : dict + Direction of the perturbation for the RF calculation. + Abipy format. + """ + if perturbation: + self.input_set_generator.factory_kwargs.update( + {f"{self.calc_type.lower()}_pert": perturbation} + ) + + return super().make.original( + self, + structure=structure, + prev_outputs=prev_outputs, + restart_from=restart_from, + history=history, + ) + + +@dataclass +class DdkMaker(ResponseMaker): + """Maker to create a job with a DDK ABINIT calculation. + + Parameters + ---------- + name : str + The job name. + """ + + calc_type: str = "DDK" + name: str = "DDK calculation" + input_set_generator: AbinitInputGenerator = field(default_factory=DdkSetGenerator) + + CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = ( + NscfConvergenceWarning, + ScfConvergenceWarning, + ) + + +@dataclass +class DdeMaker(ResponseMaker): + """Maker to create a job with a DDE ABINIT calculation. + + Parameters + ---------- + name : str + The job name. + """ + + calc_type: str = "DDE" + name: str = "DDE calculation" + input_set_generator: AbinitInputGenerator = field(default_factory=DdeSetGenerator) + + CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = ( + ScfConvergenceWarning, + ) + + +@dataclass +class DteMaker(ResponseMaker): + """Maker to create a job with a DTE ABINIT calculation. + + Parameters + ---------- + name : str + The job name. + """ + + calc_type: str = "DTE" + name: str = "DTE calculation" + input_set_generator: AbinitInputGenerator = field(default_factory=DteSetGenerator) + + CRITICAL_EVENTS: ClassVar[Sequence[AbinitCriticalWarning]] = ( + ScfConvergenceWarning, + ) + + +@job +def generate_dde_perts( + gsinput: AbinitInput, + # TODO: or gsinput via prev_outputs? + use_symmetries: bool | None = False, +) -> dict[str, dict]: + """ + Generate the perturbations for the DDE calculations. + + Parameters + ---------- + gsinput : an |AbinitInput| representing a ground state calculation, + likely the SCF performed to get the WFK. + use_symmetries : True if only the irreducible perturbations should + be returned, False otherwise. + """ + if use_symmetries: + gsinput = gsinput.deepcopy() + gsinput.pop_vars(["autoparal"]) + gsinput.pop_par_vars(all=True) + perts = gsinput.abiget_irred_ddeperts() # TODO: quid manager? + else: + perts = [{"idir": 1}, {"idir": 2}, {"idir": 3}] + + outputs = {"perts": perts} + # to make the dir of generate... accessible + outputs["dir_name"] = Path(os.getcwd()) + return outputs + + +@job +def generate_dte_perts( + gsinput: AbinitInput, + # TODO: or gsinput via prev_outputs? + skip_permutations: bool | None = False, + phonon_pert: bool | None = False, +) -> dict[str, dict]: + """ + Generate the perturbations for the DTE calculations. + + Parameters + ---------- + gsinput : an |AbinitInput| representing a ground state calculation, + likely the SCF performed to get the WFK. + skip_permutations: Since the current version of abinit always performs + all the permutations of the perturbations, even if only one is asked, + if True avoids the creation of inputs that will produce duplicated outputs. + phonon_pert: is True also the phonon perturbations will be considered. + Default False. + """ + # Call Abinit to get the list of irreducible perturbations + gsinput = gsinput.deepcopy() + gsinput.pop_vars(["autoparal"]) + gsinput.pop_par_vars(all=True) + perts = gsinput.abiget_irred_dteperts( + phonon_pert=phonon_pert, + ) # TODO: quid manager? + + if skip_permutations: + perts_to_skip: list = [] + reduced_perts = [] + for pert in perts: + p = ( + (pert.i1pert, pert.i1dir), + (pert.i2pert, pert.i2dir), + (pert.i3pert, pert.i3dir), + ) + if p not in perts_to_skip: + reduced_perts.append(pert) + perts_to_skip.extend(itertools.permutations(p)) + + perts = reduced_perts + + outputs = {"perts": perts} + outputs["dir_name"] = Path(os.getcwd()) # to make the dir of run_rf accessible + return outputs + + +@job +def run_rf( + perturbations: list[dict], + rf_maker: ResponseMaker, + prev_outputs: str | list[str] | None = None, +) -> Flow: + """ + Run the RF calculations. + + Parameters + ---------- + perturbations : a list of dict with the direction of the perturbation + under the Abipy format. + rf_maker : Maker to create a job with a Response Function ABINIT calculation. + prev_outputs : a list of previous output directories + """ + rf_jobs = [] + outputs: dict[str, Any] = {"dirs": []} + + if isinstance(rf_maker, DdeMaker | DteMaker): + # Flatten the list of previous outputs dir + # prev_outputs = [item for sublist in prev_outputs for item in sublist] + prev_outputs = list(np.hstack(prev_outputs)) + + for ipert, pert in enumerate(perturbations): + rf_job = rf_maker.make( + perturbation=pert, + prev_outputs=prev_outputs, + ) + rf_job.append_name(f"{ipert+1}/{len(perturbations)}") + + rf_jobs.append(rf_job) + outputs["dirs"].append(rf_job.output.dir_name) # TODO: determine outputs + + outputs["dir_name"] = Path(os.getcwd()) # to make the dir of run_rf accessible + rf_flow = Flow(rf_jobs, outputs) + + return Response(replace=rf_flow) diff --git a/src/atomate2/abinit/powerups.py b/src/atomate2/abinit/powerups.py index 42df5f7ce8..1927f4f5cb 100644 --- a/src/atomate2/abinit/powerups.py +++ b/src/atomate2/abinit/powerups.py @@ -3,13 +3,17 @@ from __future__ import annotations from copy import deepcopy -from typing import Any +from typing import TYPE_CHECKING, Any from jobflow import Flow, Job, Maker from pymatgen.io.abinit.abiobjects import KSampling +from atomate2.abinit.files import del_gzip_files from atomate2.abinit.jobs.base import BaseAbinitMaker +if TYPE_CHECKING: + from pathlib import Path + def update_maker_kwargs( class_filter: Maker | None, @@ -224,3 +228,106 @@ class filter will match any subclasses. } return update_maker_kwargs(class_filter, dict_mod_updates, flow, name_filter) + + +def update_taskdoc( + flow: Job | Flow | Maker, + taskdoc_updates: dict[str, Any], + name_filter: str | None = None, + class_filter: type[Maker] | None = BaseAbinitMaker, +) -> Job | Flow | Maker: + """ + Update any attribute of any AbinitTaskDoc in the flow. + + Alternatively, if a Maker is supplied, the attributes of the maker will + be updated. + + Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not + happen in place. + + Parameters + ---------- + flow : .Job or .Flow or .Maker + A job, flow or Maker. + taskdoc_updates : dict + The updates to apply to the input generator. + name_filter : str or None + A filter for the name of the jobs. + class_filter : Maker or None + A filter for the BaseAbinitMaker class used to generate the flows. Note the + class filter will match any subclasses. + + Returns + ------- + Job or Flow or Maker + A copy of the input flow/job/maker modified to use the updated factory settings. + """ + dict_mod_updates = { + f"task_document_kwargs->{k}": v for k, v in taskdoc_updates.items() + } + + return update_maker_kwargs(class_filter, dict_mod_updates, flow, name_filter) + + +def append_clean_flow( + flow: Job | Flow, + exclude_files_from_zip: list[str | Path] | None = None, + delete: bool = True, + exclude_files_from_del: list[str | Path] | None = None, + include_files_to_del: list[str | Path] | None = None, +) -> Job | Flow | Maker: + r""" + Append a job to delete and/or compress files of the flow. + + Note, this returns a copy of the original Job/Flow/Maker. I.e., the update does not + happen in place. + + Parameters + ---------- + flow : .Job or .Flow + A job, or flow. + exclude_files_from_zip + Filenames to exclude from the compression. + Supports glob file matching, e.g., "\*.dat". + delete: bool = True, + Activates the deletion of the files or not. + exclude_files_from_del + Filenames to exclude from the compression. + Supports glob file matching, e.g., "\*.dat". + include_files_to_del + Filenames to include as a list of str or Path objects given relative to + directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files + in the directory will be deleted. + + Returns + ------- + Job or Flow + A copy of the input flow/job/maker modified to delete/compress files + once completed. + """ + copied_flow = deepcopy(flow) + outputs_to_clean = [] + if isinstance(copied_flow, Job): + outputs_to_clean.append(copied_flow.output) + elif isinstance(copied_flow, Flow): + for job, _ in copied_flow.iterflow(): + outputs_to_clean.append(job.output) + else: + raise TypeError( + f"The function 'del_gzip_files' accepts Job or Flow \ + as input, but {type(copied_flow)} was passed." + ) + + return Flow( + [ + copied_flow, + del_gzip_files( + outputs=outputs_to_clean, + exclude_files_from_zip=exclude_files_from_zip, + delete=delete, + exclude_files_from_del=exclude_files_from_del, + include_files_to_del=include_files_to_del, + ), + ], + output=copied_flow.output, + ) diff --git a/src/atomate2/abinit/run.py b/src/atomate2/abinit/run.py index 45874b1aa5..9b60ba490b 100644 --- a/src/atomate2/abinit/run.py +++ b/src/atomate2/abinit/run.py @@ -12,10 +12,11 @@ from atomate2.abinit.utils.common import ( INPUT_FILE_NAME, LOG_FILE_NAME, + MRGDDB_INPUT_FILE_NAME, STDERR_FILE_NAME, ) -__all__ = ["run_abinit"] +__all__ = ["run_abinit", "run_anaddb", "run_mrgddb"] SLEEP_TIME_STEP = 30 @@ -33,8 +34,11 @@ def run_abinit( """Run ABINIT.""" abinit_cmd = abinit_cmd or SETTINGS.ABINIT_CMD mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD + command = [] + if mpirun_cmd: + command.extend(mpirun_cmd.split()) + command.append(abinit_cmd) start_time = start_time or time.time() - command = [mpirun_cmd, abinit_cmd] if mpirun_cmd is not None else [abinit_cmd] max_end_time = 0.0 if wall_time is not None: @@ -62,3 +66,94 @@ def run_abinit( process.terminate() process.wait() + + +def run_mrgddb( + mrgddb_cmd: str = None, + mpirun_cmd: str = None, + wall_time: int = None, + start_time: float = None, +) -> None: + """Run mrgddb.""" + mrgddb_cmd = mrgddb_cmd or SETTINGS.ABINIT_MRGDDB_CMD + mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD + command = [] + if mpirun_cmd: + if not any(opt in mpirun_cmd.split() for opt in ("-c", "-n", "--n", "-np")): + mpirun_cmd += " -n 1" + command.extend(mpirun_cmd.split()) + command.extend([mrgddb_cmd, "--nostrict"]) + start_time = start_time or time.time() + + max_end_time = 0.0 + if wall_time is not None: + mrgddb_timelimit = wall_time + if mrgddb_timelimit > 480: + # TODO: allow tuning this timelimit buffer for mrgddb, + # e.g. using a config variable or possibly per job + mrgddb_timelimit -= 240 + max_end_time = start_time + wall_time + + with ( + open(MRGDDB_INPUT_FILE_NAME) as stdin, + open(LOG_FILE_NAME, "w") as stdout, + open(STDERR_FILE_NAME, "w") as stderr, + ): + process = subprocess.Popen(command, stdin=stdin, stdout=stdout, stderr=stderr) + + if wall_time is not None: + while True: + time.sleep(SLEEP_TIME_STEP) + if process.poll() is not None: + break + current_time = time.time() + remaining_time = max_end_time - current_time + if remaining_time < 5 * SLEEP_TIME_STEP: + process.terminate() + + process.wait() + + +def run_anaddb( + anaddb_cmd: str = None, + mpirun_cmd: str = None, + wall_time: int = None, + start_time: float = None, +) -> None: + """Run anaddb.""" + anaddb_cmd = anaddb_cmd or SETTINGS.ABINIT_ANADDB_CMD + mpirun_cmd = mpirun_cmd or SETTINGS.ABINIT_MPIRUN_CMD + command = [] + if mpirun_cmd: + command.extend(mpirun_cmd.split()) + command.extend([anaddb_cmd, "anaddb.in"]) + start_time = start_time or time.time() + + max_end_time = 0.0 + if wall_time is not None: + anaddb_timelimit = wall_time + if anaddb_timelimit > 480: + # TODO: allow tuning this timelimit buffer for anaddb, + # e.g. using a config variable or possibly per job + anaddb_timelimit -= 240 + max_end_time = start_time + wall_time + + with ( + # open(ANADDB_INPUT_FILE_NAME) as stdin, + open(LOG_FILE_NAME, "w") as stdout, + open(STDERR_FILE_NAME, "w") as stderr, + ): + # process = subprocess.Popen(command, stdin=stdin, stdout=stdout, stderr=stderr) + process = subprocess.Popen(command, stdout=stdout, stderr=stderr) + + if wall_time is not None: + while True: + time.sleep(SLEEP_TIME_STEP) + if process.poll() is not None: + break + current_time = time.time() + remaining_time = max_end_time - current_time + if remaining_time < 5 * SLEEP_TIME_STEP: + process.terminate() + + process.wait() diff --git a/src/atomate2/abinit/schemas/anaddb.py b/src/atomate2/abinit/schemas/anaddb.py new file mode 100644 index 0000000000..6ea5299ed6 --- /dev/null +++ b/src/atomate2/abinit/schemas/anaddb.py @@ -0,0 +1,391 @@ +"""Core definitions of Abinit calculations documents.""" + +from __future__ import annotations + +import logging +import os +from datetime import datetime, timezone +from pathlib import Path + +# from typing import Type, TypeVar, Union, Optional, List +from typing import Any, Optional, Union + +import abipy.core.abinit_units as abu +import numpy as np +from abipy.dfpt.anaddbnc import AnaddbNcFile +from abipy.flowtk import events +from abipy.flowtk.utils import File +from emmet.core.structure import StructureMetadata +from pydantic import BaseModel, Field +from pymatgen.core.structure import Structure + +from atomate2.abinit.schemas.calculation import AbinitObject, TaskState +from atomate2.abinit.utils.common import get_event_report +from atomate2.utils.path import get_uri + +logger = logging.getLogger(__name__) + + +class CalculationOutput(BaseModel): + """Document defining Anaddb calculation outputs. + + Parameters + ---------- + structure: Structure + The final pymatgen Structure of the system + dijk: list (3x3x3) + The conventional static SHG tensor in pm/V (Chi^(2)/2) + epsinf: list (3x3) + The electronic contribution to the dielectric tensor + """ + + structure: Union[Structure] = Field( + None, description="The final structure from the calculation" + ) + dijk: Optional[list] = Field( + None, description="Conventional SHG tensor in pm/V (Chi^(2)/2)" + ) + epsinf: Optional[list] = Field( + None, description="Electronic contribution to the dielectric tensor" + ) + + @classmethod + def from_abinit_anaddb( + cls, + output: AnaddbNcFile, + ) -> CalculationOutput: + """ + Create an Anaddb output document from an AnaddbNcFile. + + Parameters + ---------- + output: .AnaddbNcFile + An AnaddbNcFile object. + + Returns + ------- + The Anaddb calculation output document. + """ + structure = output.structure + dijk = list( + output.dchide * 16 * np.pi**2 * abu.Bohr_Ang**2 * 1e-8 * abu.eps0 / abu.e_Cb + ) # for pm/V units (SI) + epsinf = list(output.epsinf) + + return cls( + structure=structure, + dijk=dijk, + epsinf=epsinf, + ) + + +class Calculation(BaseModel): + """Full anaddb calculation (inputs) and outputs. + + Parameters + ---------- + dir_name: str + The directory for this anaddb calculation + has_anaddb_completed: .TaskState + Whether anaddb completed the merge successfully + output: .CalculationOutput + The anaddb calculation output + completed_at: str + Timestamp for when the merge was completed + output_file_paths: Dict[str, str] + Paths (relative to dir_name) of the anaddb output files + associated with this calculation + """ + + dir_name: str = Field(None, description="The directory for this Abinit calculation") + has_anaddb_completed: TaskState = Field( + None, description="Whether Abinit completed the calculation successfully" + ) + output: Optional[CalculationOutput] = Field( + None, description="The Abinit calculation output" + ) + completed_at: str = Field( + None, description="Timestamp for when the calculation was completed" + ) + event_report: events.EventReport = Field( + None, description="Event report of this abinit job." + ) + output_file_paths: Optional[dict[str, str]] = Field( + None, + description="Paths (relative to dir_name) of the Abinit output files " + "associated with this calculation", + ) + + @classmethod + def from_abinit_files( + cls, + dir_name: Path | str, + task_name: str, + abinit_anaddb_file: Path | str = "out_anaddb.nc", + abinit_analog_file: Path | str = "run.log", + ) -> tuple[Calculation, dict[AbinitObject, dict]]: + """ + Create a anaddb calculation document from a directory and file paths. + + Parameters + ---------- + dir_name: Path or str + The directory containing the calculation outputs. + task_name: str + The task name. + abinit_anaddb_file: Path or str + Path to the merged DDB file, relative to dir_name. + abinit_analog_file: Path or str + Path to the main log of anaddb job, relative to dir_name. + + Returns + ------- + .Calculation + A anaddb calculation document. + """ + dir_name = Path(dir_name) + abinit_anaddb_file = dir_name / abinit_anaddb_file + + output_doc = None + if abinit_anaddb_file.exists(): + abinit_anaddb = AnaddbNcFile.from_file(abinit_anaddb_file) + output_doc = CalculationOutput.from_abinit_anaddb(abinit_anaddb) + + completed_at = str( + datetime.fromtimestamp( + os.stat(abinit_anaddb_file).st_mtime, tz=timezone.utc + ) + ) + + report = None + has_anaddb_completed = TaskState.FAILED + try: + report = get_event_report(ofile=File(abinit_analog_file)) + if report.run_completed: + has_anaddb_completed = TaskState.SUCCESS + + except Exception as exc: + msg = f"{cls} exception while parsing event_report:\n{exc}" + logger.critical(msg) + logging.exception(msg) + + return ( + cls( + dir_name=str(dir_name), + task_name=task_name, + has_anaddb_completed=has_anaddb_completed, + completed_at=completed_at, + output=output_doc, + event_report=report, + ), + None, # abinit_objects, + ) + + +class OutputDoc(BaseModel): + """Summary of the outputs for a anaddb calculation. + + Parameters + ---------- + structure: Structure + The final pymatgen Structure of the final system + dijk: list (3x3x3) + The conventional static SHG tensor in pm/V (Chi^(2)/2) + epsinf: list (3x3) + The electronic contribution to the dielectric tensor + """ + + structure: Union[Structure] = Field(None, description="The output structure object") + dijk: Optional[list] = Field( + None, description="Conventional SHG tensor in pm/V (Chi^(2)/2)" + ) + epsinf: Optional[list] = Field( + None, description="Electronic contribution to the dielectric tensor" + ) + + @classmethod + def from_abinit_calc_doc(cls, calc_doc: Calculation) -> OutputDoc: + """Create a summary from an abinit CalculationDocument. + + Parameters + ---------- + calc_doc: .Calculation + A anaddb calculation document. + + Returns + ------- + .OutputDoc + The calculation output summary. + """ + return cls( + structure=calc_doc.output.structure, + dijk=calc_doc.output.dijk, + epsinf=calc_doc.output.epsinf, + ) + + +class AnaddbTaskDoc(StructureMetadata): + """Definition of task document about an anaddb Job. + + Parameters + ---------- + dir_name: str + The directory for this Abinit task + completed_at: str + Timestamp for when this task was completed + output: .OutputDoc + The output of the final calculation + structure: Structure + Final output structure from the task + state: .TaskState + State of this task + included_objects: List[.AbinitObject] + List of Abinit objects included with this task document + abinit_objects: Dict[.AbinitObject, Any] + Abinit objects associated with this task + task_label: str + A description of the task + tags: List[str] + Metadata tags for this task document + """ + + dir_name: Optional[str] = Field( + None, description="The directory for this Abinit task" + ) + completed_at: Optional[str] = Field( + None, description="Timestamp for when this task was completed" + ) + output: Optional[OutputDoc] = Field( + None, description="The output of the final calculation" + ) + structure: Union[Structure] = Field( + None, description="Final output atoms from the task" + ) + state: Optional[TaskState] = Field(None, description="State of this task") + event_report: Optional[events.EventReport] = Field( + None, description="Event report of this abinit job." + ) + included_objects: Optional[list[AbinitObject]] = Field( + None, description="List of Abinit objects included with this task document" + ) + abinit_objects: Optional[dict[AbinitObject, Any]] = Field( + None, description="Abinit objects associated with this task" + ) + task_label: Optional[str] = Field(None, description="A description of the task") + tags: Optional[list[str]] = Field( + None, description="Metadata tags for this task document" + ) + + @classmethod + def from_directory( + cls, + dir_name: Path | str, + additional_fields: dict[str, Any] = None, + **abinit_calculation_kwargs, + ) -> AnaddbTaskDoc: + """Create a task document from a directory containing Abinit/anaddb files. + + Parameters + ---------- + dir_name: Path or str + The path to the folder containing the calculation outputs. + additional_fields: Dict[str, Any] + Dictionary of additional fields to add to output document. + **abinit_calculation_kwargs + Additional parsing options that will be passed to the + :obj:`.Calculation.from_abinit_files` function. + + Returns + ------- + .AnaddbTaskDoc + A task document for the calculation. + """ + logger.info(f"Getting task doc in: {dir_name}") + + if additional_fields is None: + additional_fields = {} + + dir_name = Path(dir_name) + task_files = _find_abinit_files(dir_name) + + if len(task_files) == 0: + raise FileNotFoundError("No Abinit files found!") + + calcs_reversed = [] + all_abinit_objects = [] + for task_name, files in task_files.items(): + calc_doc, abinit_objects = Calculation.from_abinit_files( + dir_name, task_name, **files, **abinit_calculation_kwargs + ) + calcs_reversed.append(calc_doc) + all_abinit_objects.append(abinit_objects) + + tags = additional_fields.get("tags") + + dir_name = get_uri(dir_name) # convert to full uri path + + # only store objects from last calculation + # TODO: make this an option + abinit_objects = all_abinit_objects[-1] + included_objects = None + if abinit_objects: + included_objects = list(abinit_objects.keys()) + + # rewrite the original structure save! + + if isinstance(calcs_reversed[-1].output.structure, Structure): + attr = "from_structure" + dat = { + "structure": calcs_reversed[-1].output.structure, + "meta_structure": calcs_reversed[-1].output.structure, + "include_structure": True, + } + doc = getattr(cls, attr)(**dat) + ddict = doc.dict() + + data = { + "abinit_objects": abinit_objects, + "calcs_reversed": calcs_reversed, + "completed_at": calcs_reversed[-1].completed_at, + "dir_name": dir_name, + "event_report": calcs_reversed[-1].event_report, + "included_objects": included_objects, + # "input": InputDoc.from_abinit_calc_doc(calcs_reversed[0]), + "meta_structure": calcs_reversed[-1].output.structure, + "output": OutputDoc.from_abinit_calc_doc(calcs_reversed[-1]), + "state": calcs_reversed[-1].has_anaddb_completed, + "structure": calcs_reversed[-1].output.structure, + "tags": tags, + } + + doc = cls(**ddict) + doc = doc.model_copy(update=data) + return doc.model_copy(update=additional_fields, deep=True) + + +def _find_abinit_files( + path: Path | str, +) -> dict[str, Any]: + """Find Abinit files.""" + path = Path(path) + task_files = {} + + def _get_task_files(files: list[Path], suffix: str = "") -> dict: + abinit_files = {} + for file in files: + # Here we make assumptions about the output file naming + if file.match(f"*outdata/out_anaddb.nc{suffix}*"): + abinit_files["abinit_anaddb_file"] = Path(file).relative_to(path) + elif file.match(f"*run.log{suffix}*"): + abinit_files["abinit_analog_file"] = Path(file).relative_to(path) + + return abinit_files + + # get any matching file from the root folder + standard_files = _get_task_files( + list(path.glob("*")) + list(path.glob("outdata/*")) + ) + if len(standard_files) > 0: + task_files["standard"] = standard_files + + return task_files diff --git a/src/atomate2/abinit/schemas/calculation.py b/src/atomate2/abinit/schemas/calculation.py index 15b8cff682..868e52b79d 100644 --- a/src/atomate2/abinit/schemas/calculation.py +++ b/src/atomate2/abinit/schemas/calculation.py @@ -6,8 +6,9 @@ import os from datetime import datetime, timezone from pathlib import Path -from typing import Optional, Union +from typing import Any, Optional, Union +from abipy.abio.outputs import AbinitOutputFile from abipy.electrons.gsr import GsrFile from abipy.flowtk import events from abipy.flowtk.utils import File @@ -17,7 +18,13 @@ from pymatgen.core import Structure from typing_extensions import Self -from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE, get_event_report +from atomate2.abinit.schemas.outfiles import AbinitStoredFile +from atomate2.abinit.utils.common import ( + LOG_FILE_NAME, + MPIABORTFILE, + OUTPUT_FILE_NAME, + get_event_report, +) logger = logging.getLogger(__name__) @@ -38,6 +45,8 @@ class AbinitObject(ValueEnum): ELECTRON_DENSITY = "electron_density" # e_density WFN = "wfn" # Wavefunction file TRAJECTORY = "trajectory" + DDBFILE = "ddb" # DDB file as string + POTENTIAL = "potential" # POT file as b-string class CalculationOutput(BaseModel): @@ -67,10 +76,10 @@ class CalculationOutput(BaseModel): The valence band maximum in eV (if system is not metallic) """ - energy: float = Field( + energy: Optional[float] = Field( None, description="The final total DFT energy for the calculation" ) - energy_per_atom: float = Field( + energy_per_atom: Optional[float] = Field( None, description="The final DFT energy per atom for the calculation" ) @@ -78,7 +87,7 @@ class CalculationOutput(BaseModel): None, description="The final structure from the calculation" ) - efermi: float = Field( + efermi: Optional[float] = Field( None, description="The Fermi level from the calculation in eV" ) @@ -103,6 +112,12 @@ class CalculationOutput(BaseModel): description="The valence band maximum, or HOMO for molecules, in eV " "(if system is not metallic)", ) + walltime: Optional[float] = Field( + None, description="Overall walltime to complete the calculation." + ) + cputime: Optional[float] = Field( + None, description="Overall cputime to complete the calculation." + ) @classmethod def from_abinit_gsr( @@ -159,6 +174,34 @@ def from_abinit_gsr( stress=stress, ) + @classmethod + def from_abinit_out( + cls, + output: AbinitOutputFile, # Must use auto_load kwarg when passed + ) -> CalculationOutput: + """ + Create an Abinit output document from Abinit outputs. + + Parameters + ---------- + output: .AbinitOutput + An AbinitOutput object. + + Returns + ------- + The Abinit calculation output document. + """ + structure = output.final_structure + + walltime = output.overall_walltime + cputime = output.overall_cputime + + return cls( + structure=structure, + walltime=walltime, + cputime=cputime, + ) + class Calculation(BaseModel): """Full Abinit calculation inputs and outputs. @@ -187,7 +230,9 @@ class Calculation(BaseModel): has_abinit_completed: TaskState = Field( None, description="Whether Abinit completed the calculation successfully" ) - output: CalculationOutput = Field(None, description="The Abinit calculation output") + output: Optional[CalculationOutput] = Field( + None, description="The Abinit calculation output" + ) completed_at: str = Field( None, description="Timestamp for when the calculation was completed" ) @@ -208,8 +253,13 @@ def from_abinit_files( abinit_gsr_file: Path | str = "out_GSR.nc", abinit_log_file: Path | str = LOG_FILE_NAME, abinit_abort_file: Path | str = MPIABORTFILE, + abinit_out_file: Path | str = OUTPUT_FILE_NAME, + abinit_outddb_file: Path | str = "out_DDB", + abinit_outpot_file: Path | str = "out_POT", + files_to_store: list | None = None, ) -> tuple[Self, dict[AbinitObject, dict]]: - """Create an Abinit calculation document from a directory and file paths. + """ + Create an Abinit calculation document from a directory and file paths. Parameters ---------- @@ -218,11 +268,19 @@ def from_abinit_files( task_name: str The task name. abinit_gsr_file: Path or str - Path to the GSR output of abinit job, relative to dir_name. + Path to the GSR output of the abinit job, relative to dir_name. abinit_log_file: Path or str - Path to the main log of abinit job, relative to dir_name. + Path to the main log of the abinit job, relative to dir_name. abinit_abort_file: Path or str Path to the main abort file of abinit job, relative to dir_name. + abinit_out_file: Path or str + Path to the main output file of the abinit job, relative to dir_name. + abinit_outddb_file: Path or str + Path to the output _DDB file of the abinit job, relative to dir_name. + abinit_outpot_file: Path or str + Path to the output _POT file of the abinit job, relative to dir_name. + store_pot_files: bool + True if the files _POT should be saved. Returns ------- @@ -233,15 +291,43 @@ def from_abinit_files( abinit_gsr_file = dir_name / abinit_gsr_file abinit_log_file = dir_name / abinit_log_file abinit_abort_file = dir_name / abinit_abort_file + abinit_out_file = dir_name / abinit_out_file + abinit_outddb_file = dir_name / abinit_outddb_file + abinit_outpot_file = dir_name / abinit_outpot_file + + abinit_objects: dict[AbinitObject, Any] = {} + if files_to_store is None: + files_to_store = [] + if abinit_outddb_file.exists() and "DDB" in files_to_store: + abinit_objects[AbinitObject.DDBFILE] = AbinitStoredFile.from_file( # type: ignore[index] + filepath=abinit_outddb_file, data_type=str + ) + if abinit_outpot_file.exists() and "POT" in files_to_store: + abinit_objects[AbinitObject.POTENTIAL] = AbinitStoredFile.from_file( # type: ignore[index] + filepath=abinit_outpot_file, data_type=bytes + ) - abinit_gsr = GsrFile.from_file(abinit_gsr_file) + output_doc = None + if abinit_out_file.exists(): + abinit_out = AbinitOutputFile.from_file(abinit_out_file) + output_doc = CalculationOutput.from_abinit_out(abinit_out) + if abinit_gsr_file.exists(): + abinit_gsr = GsrFile.from_file(abinit_gsr_file) + output_doc_gsr = CalculationOutput.from_abinit_gsr(abinit_gsr) + if not output_doc: + output_doc = output_doc_gsr + else: + update_data = output_doc_gsr.model_dump(exclude_unset=True) + output_doc = output_doc.model_copy(update=update_data, deep=True) + if not output_doc: + raise FileNotFoundError(f"Neither {abinit_out_file} nor {abinit_gsr_file}\ + exists. This means that there is no output, \ + which is not normal.") completed_at = str( datetime.fromtimestamp(os.stat(abinit_log_file).st_mtime, tz=timezone.utc) ) - output_doc = CalculationOutput.from_abinit_gsr(abinit_gsr) - report = None has_abinit_completed = TaskState.FAILED # TODO: How to detect which status it has here ? @@ -264,11 +350,11 @@ def from_abinit_files( instance = cls( dir_name=str(dir_name), task_name=task_name, - abinit_version=abinit_gsr.abinit_version, + abinit_version=abinit_out.version, has_abinit_completed=has_abinit_completed, completed_at=completed_at, output=output_doc, event_report=report, ) - return instance, None # abinit_objects, + return (instance, abinit_objects) diff --git a/src/atomate2/abinit/schemas/mrgddb.py b/src/atomate2/abinit/schemas/mrgddb.py new file mode 100644 index 0000000000..5c6adbdd4f --- /dev/null +++ b/src/atomate2/abinit/schemas/mrgddb.py @@ -0,0 +1,391 @@ +"""Core definitions of Abinit calculations documents.""" + +from __future__ import annotations + +import logging +import os +from datetime import datetime, timezone +from pathlib import Path +from typing import Any, Optional, Union + +from abipy.dfpt.ddb import DdbFile +from emmet.core.structure import StructureMetadata +from jobflow.utils import ValueEnum +from pydantic import BaseModel, Field +from pymatgen.core.structure import Structure + +from atomate2.abinit.schemas.outfiles import AbinitStoredFile +from atomate2.abinit.utils.common import get_mrgddb_report +from atomate2.utils.path import get_uri + +logger = logging.getLogger(__name__) + + +class TaskState(ValueEnum): + """Mrgddb calculation state.""" + + SUCCESS = "successful" + FAILED = "failed" + UNCONVERGED = "unconverged" + + +# # need to inherit from MSONable to be stored in the data store +# # I tried to combine it with @dataclass, but didn't work... +# class DdbFileStr(MSONable): +# """Object storing the raw string of a DDB file.""" + +# def __init__(self, ddbfilepath: str | Path, ddb_as_str: str) -> None: +# self.ddbfilepath: str | Path = ddbfilepath +# self.ddb_as_str: str = ddb_as_str + +# @classmethod +# def from_ddbfile(cls, ddbfile: DdbFile) -> Self: +# """Create a DdbFileStr object from the native DdbFile abipy object.""" +# with open(ddbfile.filepath) as f: +# ddb_as_str = f.read() +# return cls(ddbfilepath=ddbfile.filepath, ddb_as_str=ddb_as_str) + + +class MrgddbObject(ValueEnum): + """Types of Mrgddb data objects.""" + + DDBFILE = "ddb" # DDB file as string + + +class CalculationOutput(BaseModel): + """Document defining Mrgddb calculation outputs. + + Parameters + ---------- + structure: Structure + The final pymatgen Structure of the system + """ + + structure: Union[Structure] = Field( + None, description="The final structure from the calculation" + ) + + @classmethod + def from_abinit_outddb( + cls, + output: DdbFile, + ) -> CalculationOutput: + """ + Create an Mrgddb output document from the merged Abinit out_DDB file. + + Parameters + ---------- + output: .DdbFile + A DdbFile object. + + Returns + ------- + The Mrgddb calculation output document. + """ + structure = output.structure + + return cls( + structure=structure, + ) + + +class Calculation(BaseModel): + """Full Mrgddb calculation (inputs) and outputs. + + Parameters + ---------- + dir_name: str + The directory for this Mrgddb calculation + ddb_version: str + DDB version + has_mrgddb_completed: .TaskState + Whether Mrgddb completed the merge successfully + output: .CalculationOutput + The Mrgddb calculation output + completed_at: str + Timestamp for when the merge was completed + output_file_paths: Dict[str, str] + Paths (relative to dir_name) of the Mrgddb output files + associated with this calculation + """ + + dir_name: str = Field(None, description="The directory for this Abinit calculation") + ddb_version: str = Field( + None, description="Abinit version used to perform the calculation" + ) + has_mrgddb_completed: TaskState = Field( + None, description="Whether Abinit completed the calculation successfully" + ) + output: Optional[CalculationOutput] = Field( + None, description="The Abinit calculation output" + ) + completed_at: str = Field( + None, description="Timestamp for when the calculation was completed" + ) + output_file_paths: Optional[dict[str, str]] = Field( + None, + description="Paths (relative to dir_name) of the Abinit output files " + "associated with this calculation", + ) + + @classmethod + def from_abinit_files( + cls, + dir_name: Path | str, + task_name: str, + abinit_outddb_file: Path | str = "out_DDB", + abinit_mrglog_file: Path | str = "run.log", + ) -> tuple[Calculation, dict[MrgddbObject, dict]]: + """ + Create a Mrgddb calculation document from a directory and file paths. + + Parameters + ---------- + dir_name: Path or str + The directory containing the calculation outputs. + task_name: str + The task name. + abinit_outddb_file: Path or str + Path to the merged DDB file, relative to dir_name. + abinit_mrglog_file: Path or str + Path to the main log of mrgddb job, relative to dir_name. + + Returns + ------- + .Calculation + A Mrgddb calculation document. + """ + dir_name = Path(dir_name) + abinit_outddb_file = dir_name / abinit_outddb_file + + output_doc = None + mrgddb_objects: dict[MrgddbObject, Any] = {} + if abinit_outddb_file.exists(): + abinit_outddb = DdbFile.from_file(abinit_outddb_file) + mrgddb_objects[MrgddbObject.DDBFILE] = AbinitStoredFile.from_file( # type: ignore[index] + filepath=abinit_outddb_file, data_type=str + ) + output_doc = CalculationOutput.from_abinit_outddb(abinit_outddb) + + completed_at = str( + datetime.fromtimestamp( + os.stat(abinit_outddb_file).st_mtime, tz=timezone.utc + ) + ) + + report = None + has_mrgddb_completed = TaskState.FAILED + try: + report = get_mrgddb_report(logfile=abinit_mrglog_file) + + if report["run_completed"] and abinit_outddb_file.exists(): + has_mrgddb_completed = TaskState.SUCCESS + + # except (DdbError, Exception) as exc: + except Exception as exc: + msg = f"{cls} exception while parsing mrgddb event_report:\n{exc}" + logger.critical(msg) + logging.exception(msg) + + return ( + cls( + dir_name=str(dir_name), + task_name=task_name, + ddb_version=str(abinit_outddb.version), + has_mrgddb_completed=has_mrgddb_completed, + completed_at=completed_at, + output=output_doc, + ), + mrgddb_objects, + ) + + +class OutputDoc(BaseModel): + """Summary of the outputs for a Mrgddb calculation. + + Parameters + ---------- + structure: Structure + The final pymatgen Structure of the final system + """ + + structure: Union[Structure] = Field(None, description="The output structure object") + + @classmethod + def from_abinit_calc_doc(cls, calc_doc: Calculation) -> OutputDoc: + """Create a summary from an abinit CalculationDocument. + + Parameters + ---------- + calc_doc: .Calculation + A Mrgddb calculation document. + + Returns + ------- + .OutputDoc + The calculation output summary. + """ + return cls( + structure=calc_doc.output.structure, + ) + + +class MrgddbTaskDoc(StructureMetadata): + """Definition of task document about an Mrgddb Job. + + Parameters + ---------- + dir_name: str + The directory for this Abinit task + completed_at: str + Timestamp for when this task was completed + output: .OutputDoc + The output of the final calculation + structure: Structure + Final output structure from the task + state: .TaskState + State of this task + included_objects: List[.MrgddbObject] + List of Abinit objects included with this task document + abinit_objects: Dict[.MrgddbObject, Any] + Abinit objects associated with this task + task_label: str + A description of the task + tags: List[str] + Metadata tags for this task document + """ + + dir_name: Optional[str] = Field( + None, description="The directory for this Abinit task" + ) + completed_at: Optional[str] = Field( + None, description="Timestamp for when this task was completed" + ) + output: Optional[OutputDoc] = Field( + None, description="The output of the final calculation" + ) + structure: Union[Structure] = Field( + None, description="Final output atoms from the task" + ) + state: Optional[TaskState] = Field(None, description="State of this task") + included_objects: Optional[list[MrgddbObject]] = Field( + None, description="List of Mrgddb objects included with this task document" + ) + mrgddb_objects: Optional[dict[MrgddbObject, Any]] = Field( + None, description="Mrgddb objects associated with this task" + ) + task_label: Optional[str] = Field(None, description="A description of the task") + tags: Optional[list[str]] = Field( + None, description="Metadata tags for this task document" + ) + + @classmethod + def from_directory( + cls, + dir_name: Path | str, + additional_fields: dict[str, Any] = None, + **abinit_calculation_kwargs, + ) -> MrgddbTaskDoc: + """Create a task document from a directory containing Abinit/Mrgddb files. + + Parameters + ---------- + dir_name: Path or str + The path to the folder containing the calculation outputs. + additional_fields: Dict[str, Any] + Dictionary of additional fields to add to output document. + **abinit_calculation_kwargs + Additional parsing options that will be passed to the + :obj:`.Calculation.from_abinit_files` function. + + Returns + ------- + .MrgddbTaskDoc + A task document for the calculation. + """ + logger.info(f"Getting task doc in: {dir_name}") + + if additional_fields is None: + additional_fields = {} + + dir_name = Path(dir_name) + task_files = _find_abinit_files(dir_name) + + if len(task_files) == 0: + raise FileNotFoundError("No Abinit files found!") + + calcs_reversed = [] + all_mrgddb_objects = [] + for task_name, files in task_files.items(): + calc_doc, mrgddb_objects = Calculation.from_abinit_files( + dir_name, task_name, **files, **abinit_calculation_kwargs + ) + calcs_reversed.append(calc_doc) + all_mrgddb_objects.append(mrgddb_objects) + + tags = additional_fields.get("tags") + + dir_name = get_uri(dir_name) # convert to full uri path + + # only store objects from last calculation + # TODO: make this an option + mrgddb_objects = all_mrgddb_objects[-1] + included_objects = None + if mrgddb_objects: + included_objects = list(mrgddb_objects) + + # rewrite the original structure save! + + if isinstance(calcs_reversed[-1].output.structure, Structure): + attr = "from_structure" + dat = { + "structure": calcs_reversed[-1].output.structure, + "meta_structure": calcs_reversed[-1].output.structure, + "include_structure": True, + } + doc = getattr(cls, attr)(**dat) + ddict = doc.dict() + + data = { + "calcs_reversed": calcs_reversed, + "completed_at": calcs_reversed[-1].completed_at, + "dir_name": dir_name, + "included_objects": included_objects, + "mrgddb_objects": mrgddb_objects, + "meta_structure": calcs_reversed[-1].output.structure, + "state": calcs_reversed[-1].has_mrgddb_completed, + "structure": calcs_reversed[-1].output.structure, + "tags": tags, + } + + doc = cls(**ddict) + doc = doc.model_copy(update=data) + return doc.model_copy(update=additional_fields, deep=True) + + +def _find_abinit_files( + path: Path | str, +) -> dict[str, Any]: + """Find Abinit files.""" + path = Path(path) + task_files = {} + + def _get_task_files(files: list[Path], suffix: str = "") -> dict: + abinit_files = {} + for file in files: + # Here we make assumptions about the output file naming + if file.match(f"*outdata/out_DDB{suffix}*"): + abinit_files["abinit_outddb_file"] = Path(file).relative_to(path) + elif file.match(f"*run.log{suffix}*"): + abinit_files["abinit_mrglog_file"] = Path(file).relative_to(path) + + return abinit_files + + # get any matching file from the root folder + standard_files = _get_task_files( + list(path.glob("*")) + list(path.glob("outdata/*")) + ) + if len(standard_files) > 0: + task_files["standard"] = standard_files + + return task_files diff --git a/src/atomate2/abinit/schemas/outfiles.py b/src/atomate2/abinit/schemas/outfiles.py new file mode 100644 index 0000000000..f7b60235f8 --- /dev/null +++ b/src/atomate2/abinit/schemas/outfiles.py @@ -0,0 +1,84 @@ +"""Class to store the raw data of Abinit files.""" + +import base64 +import os +from pathlib import Path +from typing import Optional, Union + +from monty.json import MSONable +from typing_extensions import Self + + +class AbinitStoredFile(MSONable): + """Wrap a file to store its raw data.""" + + def __init__( + self, data: Union[str, bytes], source_filepath: Union[str, Path] + ) -> None: + self.data = data + self.source_filepath = source_filepath + + def as_dict(self) -> dict: + """Return a dict of the stored file.""" + data = ( + base64.b64encode(self.data).decode("ascii") + if isinstance(self.data, bytes) + else self.data + ) + + return { + "@module": self.__class__.__module__, + "@class": self.__class__.__name__, + "data": data, + "data_type": self.data_type, + "source_filepath": self.source_filepath, + } + + @classmethod + def from_dict(cls, d: dict) -> Self: + """Create an AbinitStoredFile from a dict.""" + data_type = d["data_type"] + data = base64.b64decode(d["data"]) if data_type == "bytes" else d["data"] + return cls(data=data, source_filepath=d["source_filepath"]) + + @classmethod + def from_file(cls, filepath: Union[str, Path], data_type: Union[str, type]) -> Self: + """Create an AbinitStoredFile from the original file.""" + source_filepath = os.path.abspath(filepath) + if data_type in {"bytes", bytes}: + read_type = "rb" + elif data_type in {"str", str}: + read_type = "r" + else: + raise TypeError("data_type should be either bytes or str.") + with open(source_filepath, read_type) as f: + data = f.read() + + return cls(data=data, source_filepath=source_filepath) + + @property + def data_type(self) -> str: + """Return the type of the data.""" + return type(self.data).__name__ + + @property + def filename(self) -> str: + """Return the name of the source file.""" + return os.path.basename(self.source_filepath) + + @property + def extension(self) -> str: + """Return the extension of the source file.""" + return str(self.source_filepath).split("_")[-1] + + def write(self, filepath: Optional[Union[str, Path]] = None) -> None: + """Write the data into a file.""" + filepath = filepath or self.filename + if self.data_type == "bytes": + write_type = "wb" + elif self.data_type == "str": + write_type = "w" + else: + raise TypeError(f"The data type {self.data_type} is not supported.") + with open(filepath, write_type) as f: + f.write(self.data) diff --git a/src/atomate2/abinit/schemas/task.py b/src/atomate2/abinit/schemas/task.py index 07a66d3fa8..effce91d45 100644 --- a/src/atomate2/abinit/schemas/task.py +++ b/src/atomate2/abinit/schemas/task.py @@ -13,17 +13,97 @@ from emmet.core.structure import StructureMetadata from pydantic import BaseModel, Field from pymatgen.core import Structure +from pymatgen.io.abinit.pseudos import AbinitPseudo from typing_extensions import Self from atomate2.abinit.files import load_abinit_input from atomate2.abinit.schemas.calculation import AbinitObject, Calculation, TaskState -from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE +from atomate2.abinit.utils.common import LOG_FILE_NAME, MPIABORTFILE, OUTPUT_FILE_NAME from atomate2.utils.datetime import datetime_str -from atomate2.utils.path import get_uri, strip_hostname +from atomate2.utils.path import get_uri logger = logging.getLogger(__name__) +class AbinitPseudoDoc(BaseModel): + """Summary of the pseudopotentials used in an Abinit calculation. + + Parameters + ---------- + basename: str + Basename of the file. + type_psp: str + Type of the pseudopotential. + symbol: str + Symbol of the element. + Z: int + Atomic number of the element. + Z_val: int + Valence charge. + l_max: int + Maximum angular momentum. + md5: str + MD5 hash value. + filepath: str + Absolute path to the pseudopotential file. + repo_name: str + Name of the pseudopotentials repository if applicable. + table_name: str + Name of the accuracy table associated to the repository if applicable. + """ + + basename: str = Field(None, description="Name of the pseudopotential file.") + type_psp: str = Field(None, description="Type of the pseudopotential.") + symbol: str = Field(None, description="Symbol of the element.") + Z: int = Field(None, description="Atomic number of the element.") + Z_val: int = Field(None, description="Valence charge.") + l_max: int = Field(None, description="Maximum angular momentum.") + md5: str = Field(None, description="MD5 hash value.") + filepath: str = Field( + None, description="Absolute path of the pseudopotential file." + ) + repo_name: Optional[str] = Field( + None, description="Name of the pseudopotentials repository." + ) + table_name: Optional[str] = Field( + None, description="Name of the accuracy table of the repository." + ) + + @classmethod + def from_abinitpseudo(cls, abi_psp: AbinitPseudo) -> Self: + """Create a summary from an AbinitPseudo. + + Parameters + ---------- + abi_psp: AbinitPseudo + An Abinit pseudopotential. + + Returns + ------- + .AbinitPseudoDoc + The abinit pseudopotential summary. + """ + dct_abi_psp = abi_psp.as_dict() + split_filepath = dct_abi_psp["filepath"].split("/")[::-1] + repo_name = None + for isplit in split_filepath: + if "ONCVPSP" in isplit or "ATOMPAW" in isplit: + repo_name = isplit + + return cls( + basename=dct_abi_psp["basename"], + type_psp=dct_abi_psp["type"], + symbol=dct_abi_psp["symbol"], + Z=dct_abi_psp["Z"], + Z_val=dct_abi_psp["Z_val"], + l_max=dct_abi_psp["l_max"], + md5=dct_abi_psp["md5"], + filepath=dct_abi_psp["filepath"], + repo_name=repo_name, + # table_name = # TODO: No way to set it yet + ) + + class InputDoc(BaseModel): """Summary of the inputs for an Abinit calculation. @@ -37,6 +117,9 @@ class InputDoc(BaseModel): abinit_input: AbinitInput = Field( None, description="AbinitInput used to perform calculation." ) + pseudopotentials: list[AbinitPseudoDoc] = Field( + None, description="List of the AbinitPseudoDoc used to perform calculation." + ) xc: str = Field( None, description="Exchange-correlation functional used if not the default" ) @@ -59,6 +142,10 @@ def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self: return cls( structure=abinit_input.structure, abinit_input=abinit_input, + pseudopotentials=[ + AbinitPseudoDoc.from_abinitpseudo(abi_psp) + for abi_psp in abinit_input.pseudos + ], xc=str(abinit_input.pseudos[0].xc.name), ) @@ -92,10 +179,10 @@ class OutputDoc(BaseModel): trajectory: Optional[Sequence[Union[Structure]]] = Field( None, description="The trajectory of output structures" ) - energy: float = Field( + energy: Optional[float] = Field( None, description="The final total DFT energy for the last calculation" ) - energy_per_atom: float = Field( + energy_per_atom: Optional[float] = Field( None, description="The final DFT energy per atom for the last calculation" ) bandgap: Optional[float] = Field( @@ -109,6 +196,12 @@ class OutputDoc(BaseModel): stress: Optional[Matrix3D] = Field( None, description="Stress on the unit cell from the last calculation" ) + walltime: Optional[float] = Field( + None, description="Overall walltime to complete the calculation." + ) + cputime: Optional[float] = Field( + None, description="Overall cputime to complete the calculation." + ) @classmethod def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self: @@ -133,6 +226,8 @@ def from_abinit_calc_doc(cls, calc_doc: Calculation) -> Self: vbm=calc_doc.output.vbm, forces=calc_doc.output.forces, stress=calc_doc.output.stress, + walltime=calc_doc.output.walltime, + cputime=calc_doc.output.cputime, ) @@ -182,6 +277,9 @@ class AbinitTaskDoc(StructureMetadata): dir_name: Optional[str] = Field( None, description="The directory for this Abinit task" ) + history_dirs: Optional[list[str]] = Field( + None, description="The directories for the previously restarted Abinit tasks" + ) last_updated: Optional[str] = Field( default_factory=datetime_str, description="Timestamp for when this task document was last updated", @@ -282,16 +380,13 @@ def from_directory( tags = additional_fields.get("tags") dir_name = get_uri(dir_name) # convert to full uri path - dir_name = strip_hostname( - dir_name - ) # VT: TODO to put here?necessary with laptop at least... # only store objects from last calculation # TODO: make this an option abinit_objects = all_abinit_objects[-1] included_objects = None if abinit_objects: - included_objects = list(abinit_objects.keys()) + included_objects = list(abinit_objects) # rewrite the original structure save! @@ -364,6 +459,12 @@ def _get_task_files(files: list[Path], suffix: str = "") -> dict: abinit_files["abinit_log_file"] = Path(file).relative_to(path) elif file.match(f"*{MPIABORTFILE}{suffix}*"): abinit_files["abinit_abort_file"] = Path(file).relative_to(path) + elif file.match(f"*{OUTPUT_FILE_NAME}{suffix}*"): + abinit_files["abinit_out_file"] = Path(file).relative_to(path) + elif file.match(f"*outdata/out_DDB{suffix}*"): + abinit_files["abinit_outddb_file"] = Path(file).relative_to(path) + elif file.match(f"*outdata/out_POT{suffix}*"): + abinit_files["abinit_outpot_file"] = Path(file).relative_to(path) return abinit_files diff --git a/src/atomate2/abinit/sets/anaddb.py b/src/atomate2/abinit/sets/anaddb.py new file mode 100644 index 0000000000..1647669ae1 --- /dev/null +++ b/src/atomate2/abinit/sets/anaddb.py @@ -0,0 +1,352 @@ +"""Module defining base anaddb input set and generator.""" + +from __future__ import annotations + +import copy +import json +import logging +import os +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Any + +from abipy.abio.inputs import AnaddbInput +from abipy.flowtk.utils import Directory +from monty.json import MontyEncoder, jsanitize +from pymatgen.io.core import InputSet + +from atomate2.abinit.files import out_to_in +from atomate2.abinit.sets.base import AbinitMixinInputGenerator +from atomate2.abinit.utils.common import ( + ANADDB_INPUT_FILE_NAME, + INDATA_PREFIX, + INDIR_NAME, + OUTDIR_NAME, + TMPDIR_NAME, +) + +if TYPE_CHECKING: + from collections.abc import Callable, Iterable + from pathlib import Path + + from pymatgen.core.structure import Structure + + +logger = logging.getLogger(__name__) + + +class AnaddbInputSet(InputSet): + """ + A class to represent a set of Anaddb inputs. + + Parameters + ---------- + anaddb_input + An AnaddbInput object. + input_file + A list with one input file (out_DDB) needed for the calculation. + """ + + def __init__( + self, + anaddb_input: AnaddbInput, + input_files: Iterable[tuple[str, str]] | None = None, + link_files: bool = True, + ) -> None: + self.input_files = input_files + self.link_files = link_files + super().__init__( + inputs={ + ANADDB_INPUT_FILE_NAME: anaddb_input, + "anaddb_input.json": json.dumps( + anaddb_input.as_dict(), cls=MontyEncoder + ), + } + ) + + def write_input( + self, + directory: str | Path, + make_dir: bool = True, + overwrite: bool = True, + zip_inputs: bool = False, + ) -> None: + """Write Anaddb input files to a directory.""" + # TODO: do we allow zipping ? not sure if it really makes sense for abinit as + # the abinit input set also sets up links to previous files, sets up the + # indir, outdir and tmpdir, ... + self.inputs["anaddb_input.json"] = json.dumps( + jsanitize(self.anaddb_input.as_dict()) + ) + super().write_input( + directory=directory, + make_dir=make_dir, + overwrite=overwrite, + zip_inputs=zip_inputs, + ) + del self.inputs["anaddb_input.json"] + indir, _outdir, _tmpdir = self.set_workdir(workdir=directory) + + if self.input_files: + out_to_in( + out_files=self.input_files, + indir=indir.path, + link_files=self.link_files, + ) + + def validate(self) -> bool: + """Validate the input set. + + Check that the input file exists and is a DDB file. + """ + if not self.input_files: + return False + for _out_filepath, in_file in self.input_files: + if not os.path.isfile(_out_filepath) or in_file != "in_DDB": + return False + return True + + @property + def anaddb_input(self) -> AnaddbInput: + """Get the AnaddbInput object.""" + return self[ANADDB_INPUT_FILE_NAME] + + @staticmethod + def set_workdir(workdir: Path | str) -> tuple[Directory, Directory, Directory]: + """Set up the working directory. + + This also sets up and creates standard input, output and temporary directories. + """ + workdir = os.path.abspath(workdir) + + # Directories with input|output|temporary data. + indir = Directory(os.path.join(workdir, INDIR_NAME)) + outdir = Directory(os.path.join(workdir, OUTDIR_NAME)) + tmpdir = Directory(os.path.join(workdir, TMPDIR_NAME)) + + # Create dirs for input, output and tmp data. + indir.makedirs() + outdir.makedirs() + tmpdir.makedirs() + + return indir, outdir, tmpdir + + def set_vars(self, *args, **kwargs) -> dict: + """Set the values of anaddb variables. + + This sets the anaddb variables in the abipy AnaddbInput object. + + One can pass a dictionary mapping the anaddb variables to their values or + the anaddb variables as keyword arguments. A combination of the two + options is also allowed. + + Returns + ------- + dict + dictionary with the variables that have been added. + """ + return self.anaddb_input.set_vars(*args, **kwargs) + + def remove_vars(self, keys: Iterable[str] | str, strict: bool = True) -> dict: + """Remove the anaddb variables listed in keys. + + This removes the anaddb variables from the abipy AnaddbInput object. + + Parameters + ---------- + keys + string or list of strings with the names of the anaddb variables + to be removed. + strict + whether to raise a KeyError if one of the anaddb variables to be + removed is not present. + + Returns + ------- + dict + dictionary with the variables that have been removed. + """ + return self.anaddb_input.remove_vars(keys=keys, strict=strict) + + def set_structure(self, structure: Any) -> Structure: + """Set the structure for this input set. + + This basically forwards the setting of the structure to the abipy + AnaddbInput object. + """ + return self.anaddb_input.set_structure(structure) + + def deepcopy(self) -> AnaddbInputSet: + """Deep copy of the input set.""" + return copy.deepcopy(self) + + +@dataclass +class AnaddbInputGenerator(AbinitMixinInputGenerator): + """ + A class to generate Anaddb input sets. + + Parameters + ---------- + calc_type + A short description of the calculation type + user_anaddb_settings + A dictionary that allows to set any Abinit variable in the AbinitInput + after it has been generated from the factory function. This will override + any value or default previously set. Set a value to None to remove it + from the input. + prev_outputs_deps + Defines the files that needs to be linked from previous calculations and + are required for the execution of the current calculation. + The format is a tuple where each element is a list of "|" separated + run levels (as defined in the AbinitInput object) followed by a colon and + a list of "|" list of extensions of files that needs to be linked. + The runlevel defines the type of calculations from which the file can + be linked. An example is (f"{NSCF}:WFK",). + force_gamma + Force gamma centered kpoint generation. + symprec + Tolerance for symmetry finding, used for line mode band structure k-points. + """ + + factory: Callable | None = None + calc_type: str = "anaddb" + factory_kwargs: dict = field(default_factory=dict) + user_abinit_settings: dict = field(default_factory=dict) + prev_outputs_deps: str | tuple | None = field( + default_factory=lambda: ("MRGDDB:DDB",) + ) + + def get_input_set( + self, + structure: Structure, + prev_outputs: str | tuple | list | Path | None = None, + ) -> AnaddbInputSet: + """Generate an AnaddbInputSet object. + + Here we assume that and prev_outputs is + a list of directories. We also assume there is an abinit_input.json file + in each of these directories containing the AbinitInput object used to + execute abinit. + + Parameters + ---------- + structure : Structure + Pymatgen Structure object. + prev_outputs : str or Path or list or tuple + Directory (as a str or Path) or list/tuple of directories (as a str + or Path) needed as dependencies for the AbinitInputSet generated. + """ + prev_outputs = self.check_format_prev_dirs(prev_outputs) + + input_files = [] + if prev_outputs is not None and not self.prev_outputs_deps: + raise RuntimeError( + f"Previous outputs not allowed for {self.__class__.__name__}." + ) + irdvars, files = self.resolve_deps( + prev_outputs, self.prev_outputs_deps, check_runlevel=False + ) + input_files.extend(files) + anaddb_input = self.get_anaddb_input( + structure=structure, + prev_outputs=prev_outputs, + ) + + anaddb_input.set_vars({"ddb_filepath": f'"{INDATA_PREFIX}_DDB"'}) + # anaddb_input["ddb_filepath"] = (f'"{INDATA_PREFIX}_DDB"',) + # anaddb_input["outdata_prefix"] = (f'"{OUTDATA_PREFIX}"',) + + return AnaddbInputSet( + anaddb_input=anaddb_input, + input_files=input_files, + ) + + def get_anaddb_input( + self, + structure: Structure | None = None, + prev_outputs: list[str] | None = None, + abinit_settings: dict | None = None, + factory_kwargs: dict | None = None, + ) -> AnaddbInput: + """ + Generate the AnaddbInput for the input set. + + Uses the defined factory function and additional parameters from user + and subclasses. + + Parameters + ---------- + structure + A structure. + prev_outputs + A list of previous output directories. + anaddb_settings + A dictionary with additional abinit keywords to set. + factory_kwargs + A dictionary with additional factory keywords to set. + + Returns + ------- + An AnaddbInput + """ + total_factory_kwargs = dict(self.factory_kwargs) if self.factory_kwargs else {} + + if not self.prev_outputs_deps and prev_outputs: + msg = f"Previous outputs not allowed for {self.__class__.__name__} " + raise RuntimeError(msg) + + if structure: + total_factory_kwargs["structure"] = structure + if factory_kwargs: + total_factory_kwargs.update(factory_kwargs) + + generated_input = self.factory(**total_factory_kwargs) + + if abinit_settings: + generated_input.set_vars(abinit_settings) + if self.user_abinit_settings: + generated_input.set_vars(self.user_abinit_settings) + + return generated_input + + +def anaddbinp_dfpt_dte( + structure: Structure, anaddb_kwargs: None | dict = None +) -> AnaddbInput: + """ + Generate the AnaddbInput to retrieve information from the DTE. + + Parameters + ---------- + structure + A structure. + anaddb_kwargs + A dictionary with additional anaddb keywords to set. + + Returns + ------- + An AnaddbInput + + """ + return AnaddbInput.dfpt(structure=structure, dte=True, anaddb_kwargs=anaddb_kwargs) + + +@dataclass +class AnaddbDfptDteInputGenerator(AnaddbInputGenerator): + """ + A class to generate the AnaddbInput to retrieve information from the DTE. + + Parameters + ---------- + factory + A callable to generate the AnaddbInput for DTE DFPT. + + Returns + ------- + An AnaddbInput + + """ + + factory: Callable = anaddbinp_dfpt_dte + # partial does not a __name__ so cannot jsanitize... + # factory: Callable = partial(AnaddbInput.dfpt, dte=True) diff --git a/src/atomate2/abinit/sets/base.py b/src/atomate2/abinit/sets/base.py index 00fb05afec..1f439be803 100644 --- a/src/atomate2/abinit/sets/base.py +++ b/src/atomate2/abinit/sets/base.py @@ -37,6 +37,7 @@ InitializationError, get_final_structure, ) +from atomate2.utils.path import strip_hostname if TYPE_CHECKING: from collections.abc import Callable, Iterable, Sequence @@ -47,6 +48,139 @@ logger = logging.getLogger(__name__) +@dataclass +class AbinitMixinInputGenerator(InputGenerator): + """ + A class to generate input sets for Abinit and related utilities. + + Parameters + ---------- + calc_type + A short description of the calculation type + prev_outputs_deps + Defines the files that needs to be linked from previous calculations and + are required for the execution of the current calculation. + The format is a tuple where each element is a list of "|" separated + runlevels (as defined in the AbinitInput object) followed by a colon and + a list of "|" list of extensions of files that needs to be linked. + The runlevel defines the type of calculations from which the file can + be linked. An example is (f"{NSCF}:WFK",). + """ + + calc_type: str + prev_outputs_deps: str | tuple | None + + @staticmethod + def check_format_prev_dirs( + prev_dirs: str | tuple | list | Path | None, + ) -> list[str] | None: + """Check and format the prev_dirs (restart or dependency).""" + if prev_dirs is None: + return None + if isinstance(prev_dirs, str | Path): + return [str(prev_dirs)] + return [str(prev_dir) for prev_dir in prev_dirs] + + def resolve_deps( + self, prev_dirs: list[str], deps: str | tuple, check_runlevel: bool = True + ) -> tuple[dict, list]: + """Resolve dependencies. + + This method assumes that prev_dirs is in the correct format, i.e. + a list of directories as str or Path. + """ + input_files = [] + deps_irdvars = {} + for prev_dir in prev_dirs: + if check_runlevel: + abinit_input = load_abinit_input(prev_dir) + for dep in deps: + runlevel = set(dep.split(":")[0].split("|")) + exts = list(dep.split(":")[1].split("|")) + if not check_runlevel or runlevel.intersection(abinit_input.runlevel): + irdvars, inp_files = self.resolve_dep_exts( + prev_dir=prev_dir, exts=exts + ) + input_files.extend(inp_files) + deps_irdvars.update(irdvars) + + return deps_irdvars, input_files + + @staticmethod + def _get_in_file_name(out_filepath: str) -> str: + in_file = os.path.basename(out_filepath) + in_file = in_file.replace(OUTDATAFILE_PREFIX, INDATAFILE_PREFIX, 1) + + return os.path.basename(in_file).replace("WFQ", "WFK", 1) + + @staticmethod + def resolve_dep_exts(prev_dir: str, exts: list[str]) -> tuple: + """Return irdvars and corresponding file for a given dependency. + + This method assumes that prev_dir is in the correct format, + i.e. a directory as a str or Path. + """ + prev_dir = strip_hostname(prev_dir) # TODO: to FileCLient? + prev_outdir = Directory(os.path.join(prev_dir, OUTDIR_NAME)) + inp_files = [] + + for ext in exts: + # TODO: how to check that we have the files we need ? + # Should we raise if don't find at least one file for a given extension ? + if ext in ("1WF", "1DEN"): + # Special treatment for 1WF and 1DEN files + if ext == "1WF": + files = prev_outdir.find_1wf_files() + elif ext == "1DEN": + files = prev_outdir.find_1den_files() + else: + raise RuntimeError("Should not occur.") + if files is not None: + inp_files = [ + (f.path, AbinitMixinInputGenerator._get_in_file_name(f.path)) + for f in files + ] + irdvars = irdvars_for_ext(ext) + break + elif ext == "DEN": + # Special treatment for DEN files + # In case of relaxations or MD, there may be several TIM?_DEN files + # First look for the standard out_DEN file. + # If not found, look for the last TIM?_DEN file. + out_den = prev_outdir.path_in(f"{OUTDATAFILE_PREFIX}_DEN") + if os.path.exists(out_den): + irdvars = irdvars_for_ext("DEN") + inp_files.append( + (out_den, AbinitMixinInputGenerator._get_in_file_name(out_den)) + ) + break + last_timden = prev_outdir.find_last_timden_file() + if last_timden is not None: + if last_timden.path.endswith(".nc"): + in_file_name = f"{INDATAFILE_PREFIX}_DEN.nc" + else: + in_file_name = f"{INDATAFILE_PREFIX}_DEN" + inp_files.append((last_timden.path, in_file_name)) + irdvars = irdvars_for_ext("DEN") + break + else: + out_file = prev_outdir.has_abiext(ext) + irdvars = irdvars_for_ext(ext) + if out_file: + inp_files.append( + ( + out_file, + AbinitMixinInputGenerator._get_in_file_name(out_file), + ) + ) + break + else: + msg = f"Cannot find {' or '.join(exts)} file to restart from." + logger.error(msg) + raise InitializationError(msg) + return irdvars, inp_files + + class AbinitInputSet(InputSet): """ A class to represent a set of Abinit inputs. @@ -120,11 +254,15 @@ def validate(self) -> bool: if ext is None: return False irdvars = irdvars_for_ext(ext) + # Need to consider irdddk to read 1WF files + if ext == "1WF": + irdvars["irdddk"] = 1 for irdvar, irdval in irdvars.items(): - if irdvar not in self.abinit_input: - return False - if self.abinit_input[irdvar] != irdval: - return False + if irdvar in self.abinit_input and self.abinit_input[irdvar] == irdval: + # at least one irdvar has the right irdval in abinit_input + break + else: + return False return True @property @@ -239,7 +377,7 @@ def as_pseudo_table(pseudos: str | Sequence[Pseudo]) -> PseudoTable: @dataclass -class AbinitInputGenerator(InputGenerator): +class AbinitInputGenerator(AbinitMixinInputGenerator): """ A class to generate Abinit input sets. @@ -296,7 +434,7 @@ class AbinitInputGenerator(InputGenerator): Tolerance for symmetry finding, used for line mode band structure k-points. """ - factory: Callable + factory: Callable | None = None calc_type: str = "abinit_calculation" pseudos: str | list[str] | PseudoTable | None = "ONCVPSP-PBE-SR-PDv0.4:standard" factory_kwargs: dict = field(default_factory=dict) @@ -436,7 +574,8 @@ def resolve_prev_inputs( a list of directories as str or Path. """ abinit_inputs = {} - for prev_dir in prev_dirs: + for prev_d in prev_dirs: + prev_dir = strip_hostname(prev_d) # TODO: to FileCLient? abinit_input = load_abinit_input(prev_dir) for var_name, run_levels in prev_inputs_kwargs.items(): if abinit_input.runlevel and abinit_input.runlevel.intersection( @@ -461,76 +600,6 @@ def resolve_prev_inputs( return abinit_inputs - @staticmethod - def _get_in_file_name(out_filepath: str) -> str: - in_file = os.path.basename(out_filepath) - in_file = in_file.replace(OUTDATAFILE_PREFIX, INDATAFILE_PREFIX, 1) - - return os.path.basename(in_file).replace("WFQ", "WFK", 1) - - @staticmethod - def resolve_dep_exts(prev_dir: str, exts: list[str]) -> tuple: - """Return irdvars and corresponding file for a given dependency. - - This method assumes that prev_dir is in the correct format, - i.e. a directory as a str or Path. - """ - prev_outdir = Directory(os.path.join(prev_dir, OUTDIR_NAME)) - inp_files = [] - - for ext in exts: - # TODO: how to check that we have the files we need ? - # Should we raise if don't find at least one file for a given extension ? - if ext in ("1WF", "1DEN"): - # Special treatment for 1WF and 1DEN files - if ext == "1WF": - files = prev_outdir.find_1wf_files() - elif ext == "1DEN": - files = prev_outdir.find_1den_files() - else: - raise RuntimeError("Should not occur.") - if files is not None: - inp_files = [ - (f.path, AbinitInputGenerator._get_in_file_name(f.path)) - for f in files - ] - irdvars = irdvars_for_ext(ext) - break - elif ext == "DEN": - # Special treatment for DEN files - # In case of relaxations or MD, there may be several TIM?_DEN files - # First look for the standard out_DEN file. - # If not found, look for the last TIM?_DEN file. - out_den = prev_outdir.path_in(f"{OUTDATAFILE_PREFIX}_DEN") - if os.path.exists(out_den): - irdvars = irdvars_for_ext("DEN") - inp_files.append( - (out_den, AbinitInputGenerator._get_in_file_name(out_den)) - ) - break - last_timden = prev_outdir.find_last_timden_file() - if last_timden is not None: - if last_timden.path.endswith(".nc"): - in_file_name = f"{INDATAFILE_PREFIX}_DEN.nc" - else: - in_file_name = f"{INDATAFILE_PREFIX}_DEN" - inp_files.append((last_timden.path, in_file_name)) - irdvars = irdvars_for_ext("DEN") - break - else: - out_file = prev_outdir.has_abiext(ext) - irdvars = irdvars_for_ext(ext) - if out_file: - inp_files.append( - (out_file, AbinitInputGenerator._get_in_file_name(out_file)) - ) - break - else: - msg = f"Cannot find {' or '.join(exts)} file to restart from." - logger.error(msg) - raise InitializationError(msg) - return irdvars, inp_files - def get_abinit_input( self, structure: Structure | None = None, diff --git a/src/atomate2/abinit/sets/core.py b/src/atomate2/abinit/sets/core.py index f8d1976cc6..45c78b0925 100644 --- a/src/atomate2/abinit/sets/core.py +++ b/src/atomate2/abinit/sets/core.py @@ -11,6 +11,7 @@ ebands_from_gsinput, ion_ioncell_relax_input, nscf_from_gsinput, + scf_for_phonons, scf_input, ) from abipy.abio.input_tags import MOLECULAR_DYNAMICS, NSCF, RELAX, SCF @@ -70,6 +71,29 @@ def get_abinit_input( ) +@dataclass +class ShgStaticSetGenerator(StaticSetGenerator): + """Class to generate static SCF input sets adapted to DFPT SHG computation.""" + + factory: Callable = scf_for_phonons + factory_kwargs: dict = field( + default_factory=lambda: { + "smearing": "nosmearing", + "spin_mode": "unpolarized", + "kppa": 3000, + } + ) + + user_abinit_settings: dict = field( + default_factory=lambda: { + "nstep": 500, + "toldfe": 1e-22, + "autoparal": 1, + "npfft": 1, + } + ) + + @dataclass class NonSCFSetGenerator(AbinitInputGenerator): """Class to generate Abinit non-SCF input sets.""" diff --git a/src/atomate2/abinit/sets/mrgddb.py b/src/atomate2/abinit/sets/mrgddb.py new file mode 100644 index 0000000000..20a93c7a8d --- /dev/null +++ b/src/atomate2/abinit/sets/mrgddb.py @@ -0,0 +1,219 @@ +"""Module defining base mrgddb input set and generator.""" + +from __future__ import annotations + +import copy +import logging +import os +import time +from dataclasses import dataclass +from typing import TYPE_CHECKING + +from abipy.abio.input_tags import DDE, DTE +from abipy.flowtk.utils import Directory +from pymatgen.io.core import InputSet + +from atomate2.abinit.sets.base import AbinitMixinInputGenerator +from atomate2.abinit.utils.common import ( + INDIR_NAME, + MRGDDB_INPUT_FILE_NAME, + OUTDIR_NAME, + TMPDIR_NAME, +) + +if TYPE_CHECKING: + from collections.abc import Iterable + from pathlib import Path + +__all__ = ["MrgddbInputGenerator", "MrgddbInputSet"] + +logger = logging.getLogger(__name__) + + +class MrgddbInputSet(InputSet): + """ + A class to represent a set of Mrgddb inputs. + + Parameters + ---------- + mrgddb_input + An input (str) to mrgddb. + input_files + A list of input files needed for the calculation. + """ + + def __init__( + self, + mrgddb_input: str = None, + input_files: Iterable[tuple[str, str]] | None = None, + ) -> None: + self.input_files = input_files + super().__init__( + inputs={ + MRGDDB_INPUT_FILE_NAME: mrgddb_input, + } + ) + + def write_input( + self, + directory: str | Path, + make_dir: bool = True, + overwrite: bool = True, + zip_inputs: bool = False, + ) -> None: + """Write Mrgddb input file to a directory.""" + # TODO: do we allow zipping ? not sure if it really makes sense for abinit as + # the abinit input set also sets up links to previous files, sets up the + # indir, outdir and tmpdir, ... + super().write_input( + directory=directory, + make_dir=make_dir, + overwrite=overwrite, + zip_inputs=zip_inputs, + ) + indir, outdir, tmpdir = self.set_workdir(workdir=directory) + + def validate(self) -> bool: + """Validate the input set. + + Check that all input files exist and are DDB files. + """ + if not self.input_files: + return False + for _out_filepath, in_file in self.input_files: + if not os.path.isfile(_out_filepath) or in_file != "in_DDB": + return False + return True + + @property + def mrgddb_input(self) -> str: + """Get the Mrgddb input (str).""" + return self[MRGDDB_INPUT_FILE_NAME] + + @staticmethod + def set_workdir(workdir: Path | str) -> tuple[Directory, Directory, Directory]: + """Set up the working directory. + + This also sets up and creates standard input, output and temporary directories. + """ + workdir = os.path.abspath(workdir) + + # Directories with input|output|temporary data. + indir = Directory(os.path.join(workdir, INDIR_NAME)) + outdir = Directory(os.path.join(workdir, OUTDIR_NAME)) + tmpdir = Directory(os.path.join(workdir, TMPDIR_NAME)) + + # Create dirs for input, output and tmp data. + indir.makedirs() + outdir.makedirs() + tmpdir.makedirs() + + return indir, outdir, tmpdir + + def deepcopy(self) -> MrgddbInputSet: + """Deep copy of the input set.""" + return copy.deepcopy(self) + + +@dataclass +class MrgddbInputGenerator(AbinitMixinInputGenerator): + """ + A class to generate Mrgddb input sets. + + Parameters + ---------- + calc_type + A short description of the calculation type + prev_outputs_deps + Defines the files that needs to be linked from previous calculations and + are required for the execution of the current calculation. + The format is a tuple where each element is a list of "|" separated + runlevels (as defined in the AbinitInput object) followed by a colon and + a list of "|" list of extensions of files that needs to be linked. + The runlevel defines the type of calculations from which the file can + be linked. An example is (f"{NSCF}:WFK",). + """ + + calc_type: str = "mrgddb" + prev_outputs_deps: tuple = (f"{DDE}:DDB", f"{DTE}:DDB") + + def get_input_set( + self, + prev_outputs: str | tuple | list | Path | None = None, + workdir: str | Path | None = ".", + ) -> MrgddbInputSet: + """Generate an MrgddbInputSet object. + + Here we assume that prev_outputs is + a list of directories. + + Parameters + ---------- + prev_outputs : str or Path or list or tuple + Directory (as a str or Path) or list/tuple of directories (as a str + or Path) needed as dependencies for the MrgddbInputSet generated. + """ + prev_outputs = self.check_format_prev_dirs(prev_outputs) + + input_files = [] + if prev_outputs is not None and not self.prev_outputs_deps: + raise RuntimeError( + f"Previous outputs not allowed for {self.__class__.__name__}." + ) + irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps) + input_files.extend(files) + mrgddb_input = self.get_mrgddb_input( + prev_outputs=prev_outputs, + workdir=workdir, + ) + + return MrgddbInputSet( + mrgddb_input=mrgddb_input, + input_files=input_files, + ) + + def get_mrgddb_input( + self, + prev_outputs: list[str] | None = None, + workdir: str | Path | None = ".", + ) -> str: + """ + Generate the mrgddb input (str) for the input set. + + Parameters + ---------- + prev_outputs + A list of previous output directories. + + Returns + ------- + A string + """ + if not prev_outputs: + raise RuntimeError( + f"No previous_outputs. Required for {self.__class__.__name__}." + ) + + if not self.prev_outputs_deps and prev_outputs: + msg = ( + f"Previous outputs not allowed for {self.__class__.__name__} " + "Consider if get_input_set method " + "can fit your needs instead." + ) + raise RuntimeError(msg) + + irdvars, files = self.resolve_deps(prev_outputs, self.prev_outputs_deps) + + workdir = os.path.abspath(workdir) + outdir = Directory(os.path.join(workdir, OUTDIR_NAME, "out_DDB")) + + generated_input = str(outdir) + generated_input += "\n" + generated_input += f"DDBs merged on {time.asctime()}" + generated_input += "\n" + generated_input += f"{len(files)}" + for file_path, _ in files: + generated_input += "\n" + generated_input += f"{file_path}" + + return generated_input diff --git a/src/atomate2/abinit/sets/response.py b/src/atomate2/abinit/sets/response.py new file mode 100644 index 0000000000..6bf3187b02 --- /dev/null +++ b/src/atomate2/abinit/sets/response.py @@ -0,0 +1,68 @@ +"""Module defining response function Abinit input set generators.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +from abipy.abio.factories import ( + ddepert_from_gsinput, + ddkpert_from_gsinput, + dtepert_from_gsinput, +) +from abipy.abio.input_tags import DDE, DDK, DTE, SCF + +if TYPE_CHECKING: + from collections.abc import Callable + + from pymatgen.io.abinit import PseudoTable + +from atomate2.abinit.sets.core import NonSCFSetGenerator, StaticSetGenerator + +__all__ = [ + "DdeSetGenerator", + "DdkSetGenerator", + "DteSetGenerator", +] + + +@dataclass +class DdkSetGenerator(NonSCFSetGenerator): + """Class to generate Abinit DDK input sets.""" + + calc_type: str = "DDK" + factory: Callable = ddkpert_from_gsinput + restart_from_deps: tuple = (f"{DDK}:1WF",) + prev_outputs_deps: tuple = (f"{SCF}:WFK",) + nbands_factor: float = 1.0 # TODO: to decide if nbdbuf or not + + +@dataclass +class DdeSetGenerator(StaticSetGenerator): + """Class to generate Abinit DDE input sets.""" + + calc_type: str = "DDE" + factory: Callable = ddepert_from_gsinput + pseudos: str | list[str] | PseudoTable | None = None + restart_from_deps: tuple = (f"{DDE}:1WF|1DEN",) + prev_outputs_deps: tuple = (f"{SCF}:WFK", f"{DDK}:1WF") + factory_prev_inputs_kwargs: dict | None = field( + default_factory=lambda: {"gs_input": (SCF,)} + ) + user_abinit_settings: dict = field( + default_factory=lambda: {"irdddk": 1, "ird1wf": 0} + ) # TODO: find common solution if more jobs will need to set irdddk=1 + + +@dataclass +class DteSetGenerator(StaticSetGenerator): + """Class to generate Abinit DTE input sets.""" + + calc_type: str = "DTE" + factory: Callable = dtepert_from_gsinput + pseudos: str | list[str] | PseudoTable | None = None + restart_from_deps: tuple = (f"{DTE}:1WF|1DEN",) + prev_outputs_deps: tuple = (f"{SCF}:WFK", f"{DDE}:1WF", f"{DDE}:1DEN") + factory_prev_inputs_kwargs: dict | None = field( + default_factory=lambda: {"gs_input": (SCF,)} + ) diff --git a/src/atomate2/abinit/utils/common.py b/src/atomate2/abinit/utils/common.py index 75593abc8a..ccc2b126c7 100644 --- a/src/atomate2/abinit/utils/common.py +++ b/src/atomate2/abinit/utils/common.py @@ -4,6 +4,7 @@ import logging import os +from pathlib import Path from typing import TYPE_CHECKING from abipy.abio.outputs import AbinitOutputFile @@ -14,9 +15,9 @@ from monty.json import MSONable from monty.serialization import MontyDecoder -if TYPE_CHECKING: - from pathlib import Path +from atomate2.utils.path import strip_hostname +if TYPE_CHECKING: from abipy.abio.inputs import AbinitInput from abipy.core.structure import Structure from abipy.flowtk.events import EventReport @@ -39,6 +40,8 @@ OUTPUT_FILE_NAME = "run.abo" OUTNC_FILE_NAME = "out_OUT.nc" INPUT_FILE_NAME: str = "run.abi" +MRGDDB_INPUT_FILE_NAME: str = "mrgddb.in" +ANADDB_INPUT_FILE_NAME: str = "anaddb.in" MPIABORTFILE = "__ABI_MPIABORTFILE__" DUMMY_FILENAME = "__DUMMY__" ELPHON_OUTPUT_FILE_NAME = "run.abo_elphon" @@ -346,6 +349,7 @@ def get_final_structure(dir_name: Path | str) -> Structure: 1. from the output file of abinit (run.abo). 2. from the gsr file of abinit (out_GSR.nc). """ + dir_name = strip_hostname(dir_name) gsr_path = Directory(os.path.join(dir_name, OUTDIR_NAME)).has_abiext("GSR") if gsr_path: # Open the GSR file. @@ -378,7 +382,9 @@ def get_final_structure(dir_name: Path | str) -> Structure: raise RuntimeError("Could not get final structure.") -def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None: +def get_event_report( + ofile: File, mpiabort_file: File | None = None +) -> EventReport | None: """Get report from abinit calculation. This analyzes the main output file for possible Errors or Warnings. @@ -399,7 +405,7 @@ def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None: parser = events.EventsParser() if not ofile.exists: - if not mpiabort_file.exists: + if not mpiabort_file or not mpiabort_file.exists: return None # ABINIT abort file without log! @@ -409,7 +415,7 @@ def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None: report = parser.parse(ofile.path) # Add events found in the ABI_MPIABORTFILE. - if mpiabort_file.exists: + if mpiabort_file and mpiabort_file.exists: logger.critical("Found ABI_MPIABORTFILE!") abort_report = parser.parse(mpiabort_file.path) if len(abort_report) == 0: @@ -431,3 +437,28 @@ def get_event_report(ofile: File, mpiabort_file: File) -> EventReport | None: return parser.report_exception(ofile.path, exc) else: return report + + +def get_mrgddb_report( + logfile: str | Path, +) -> dict: + """Get report from mrgddb. + + This returns a dict with a "run_completed" key that is True + if "completed successfully" is present in the log. + + Parameters + ---------- + logfile : File + Output file to be parsed. Should be either the log file (stdout). + + Returns + ------- + dict + dict with bool "run_completed" key. + """ + if not Path(logfile).exists: + return {"run_completed": False} + with open(str(logfile)) as f: + last_line = f.readlines()[-1] + return {"run_completed": "completed successfully" in last_line} diff --git a/src/atomate2/abinit/utils/history.py b/src/atomate2/abinit/utils/history.py index 4356019f78..f697628d63 100644 --- a/src/atomate2/abinit/utils/history.py +++ b/src/atomate2/abinit/utils/history.py @@ -114,6 +114,14 @@ def prev_dir(self) -> str: self.get_events_by_types(JobEvent.END)[-1].details["workdir"] ) + @property + def prev_dirs(self) -> list[str]: + """Get the last run directory.""" + return [ + os.path.join(ievent.details["workdir"]) + for ievent in self.get_events_by_types(JobEvent.START)[:-1] + ] + @property def prev_outdir(self) -> str: """Get the output directory of the last run.""" diff --git a/src/atomate2/cli/dev.py b/src/atomate2/cli/dev.py index d879fdfd91..ffc75c980b 100644 --- a/src/atomate2/cli/dev.py +++ b/src/atomate2/cli/dev.py @@ -2,6 +2,7 @@ from __future__ import annotations +import os from typing import TYPE_CHECKING, Any import click @@ -296,7 +297,9 @@ def abinit_test_data(test_name: str, test_data_dir: str | None, force: bool) -> from monty.serialization import dumpfn, loadfn from monty.shutil import compress_dir - from atomate2.abinit.schemas.core import AbinitTaskDocument + from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc + from atomate2.abinit.schemas.mrgddb import MrgddbTaskDoc + from atomate2.abinit.schemas.task import AbinitTaskDoc from atomate2.common.files import copy_files from atomate2.utils.path import strip_hostname @@ -346,7 +349,7 @@ def _makedir(directory: Path, force_overwrite: bool) -> None: outputs = loadfn("outputs.json") task_labels = [ - o["output"].task_label for o in outputs if isinstance(o, AbinitTaskDocument) + o["output"].task_label for o in outputs if isinstance(o, AbinitTaskDoc) ] if len(task_labels) != len(set(task_labels)): @@ -381,9 +384,17 @@ def _fake_dirdata( allow_missing=allow_missing, ) if include_fake_files: - for fname in include_fake_files: + for fn in include_fake_files: + # let's be sure to catch outputs of perturbation tasks + fname = check_file_ext_pert(filename=fn, dirname=src_dirdata) src_fpath = src_dirdata / fname dest_fpath = dest_dirdata / fname + # let's remove out_DDB that were copied but could be a fake file + remove_copied_out_ddb( + filename=fn, dirname=dest_dirdata, src_dirname=src_dirdata + ) + if dest_fpath.exists(): + return if not src_fpath.exists(): if allow_missing: continue @@ -397,6 +408,25 @@ def _fake_dirdata( "File is not a symbolic link nor a regular file." ) + # can return out_DENxxx from the filename out_DEN and idem for out_1WFxxx + def check_file_ext_pert(filename: str | Path, dirname: str | Path) -> str | Path: + for file in os.listdir(dirname): + if str(filename) in file: + return file + return filename + + # remove out_DDB from a given directory if the src out_DDB + # was not the output of a mrgddb task + def remove_copied_out_ddb( + filename: str | Path, dirname: Path, src_dirname: Path + ) -> None: + if str(filename) != "out_DDB": + return + path_mrgddb_in = src_dirname.parents[0] / "mrgddb.in" + path_out_ddb = dirname / filename + if not path_mrgddb_in.exists() and path_out_ddb.exists(): + os.remove(path_out_ddb) + def _fake_dirs( src_dir: Path, dest_dir: Path, @@ -426,14 +456,18 @@ def _fake_dirs( ) for output in outputs: - if not isinstance(output["output"], AbinitTaskDocument): + if ( + not isinstance(output.output, AbinitTaskDoc) + and not isinstance(output.output, MrgddbTaskDoc) + and not isinstance(output.output, AnaddbTaskDoc) + ): # this is not an Abinit job continue - job_name = output["output"].task_label - orig_job_dir = Path(strip_hostname(output["output"].dir_name)) - folder_name = output["output"].task_label.replace("/", "_").replace(" ", "_") - index_job = str(output["index"]) + job_name = output.output.task_label + orig_job_dir = Path(strip_hostname(output.output.dir_name)) + folder_name = output.output.task_label.replace("/", "_").replace(" ", "_") + index_job = str(output.index) job_dir = test_dir / folder_name _makedir(job_dir, force_overwrite=force) @@ -477,9 +511,12 @@ def _fake_dirs( input_dir, include_files=[ "run.abi", + "mrgddb.in", + "anaddb.in", "abinit_input.json", + "anaddb_input.json", ], - allow_missing=False, + allow_missing=True, ) _fake_dirs( src_dir=orig_job_dir, @@ -487,7 +524,7 @@ def _fake_dirs( indata_files=None, outdata_files=None, tmpdata_files=None, - indata_fake_files=["in_DEN", "in_WFK"], + indata_fake_files=["in_DEN", "in_WFK", "in_1WF", "in_DDB"], outdata_fake_files=None, tmpdata_fake_files=None, force_overwrite=force, @@ -504,16 +541,16 @@ def _fake_dirs( "run.err", "run.log", ], - allow_missing=False, + allow_missing=True, ) _fake_dirs( src_dir=orig_job_dir, dest_dir=output_dir, indata_files=None, - outdata_files=["out_GSR.nc", "out_FATBANDS.nc"], + outdata_files=["out_GSR.nc", "out_FATBANDS.nc", "out_DDB", "out_anaddb.nc"], tmpdata_files=None, indata_fake_files=None, - outdata_fake_files=["out_DEN", "out_WFK"], + outdata_fake_files=["out_DEN", "out_WFK", "out_1WF", "out_DDB"], tmpdata_fake_files=None, force_overwrite=force, allow_missing=True, @@ -558,7 +595,7 @@ def test_run_{test_name}(self, mock_abinit, abinit_test_dir, clean_dir): from jobflow import run_locally from pymatgen.core.structure import Structure from monty.serialization import loadfn - from atomate2.abinit.schemas.core import AbinitTaskDocument + from atomate2.abinit.schemas.core import AbinitTaskDoc # load the initial structure, the maker and the ref_paths from the test_dir test_dir = abinit_test_dir / {" / ".join( @@ -577,7 +614,7 @@ def test_run_{test_name}(self, mock_abinit, abinit_test_dir, clean_dir): # validation the outputs of the flow or job output1 = responses[flow_or_job.uuid][1].output - assert isinstance(output1, AbinitTaskDocument) + assert isinstance(output1, AbinitTaskDoc) assert output1.structure == structure assert output1.run_number == 1 """ diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 912013fc27..e810bb341b 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -214,6 +214,12 @@ class Atomate2Settings(BaseSettings): ABINIT_MAX_RESTARTS: int = Field( 5, description="Maximum number of restarts of a job." ) + ABINIT_FILES_TO_DEL: list = Field( + ["*WFK*", "*1WF*", "*EVK*", "*EIG*", "*DEN*", "*OUT*", "*POT*", "*EBANDS*"], + description="Extension of the files deleted by \ + 'abinit.files.del_gzip_files'. \ + An empty list should be provided to avoid removing any files.", + ) model_config = SettingsConfigDict(env_prefix=_ENV_PREFIX) diff --git a/tests/abinit/conftest.py b/tests/abinit/conftest.py index 9b2921096a..c026c9b433 100644 --- a/tests/abinit/conftest.py +++ b/tests/abinit/conftest.py @@ -4,17 +4,25 @@ from pathlib import Path from typing import TYPE_CHECKING, Literal +import numpy as np import pytest +from pymatgen.util.coord import find_in_coord_list_pbc if TYPE_CHECKING: from collections.abc import Sequence + from pymatgen.core.structure import Structure + logger = logging.getLogger("atomate2") _REF_PATHS = {} _ABINIT_FILES = ("run.abi", "abinit_input.json") _FAKE_RUN_ABINIT_KWARGS = {} +_MRGDDB_FILES = "mrgddb.in" +_FAKE_RUN_MRGDDB_KWARGS = {} +_ANADDB_FILES = ("anaddb.in", "anaddb_input.json") +_FAKE_RUN_ANADDB_KWARGS = {} @pytest.fixture(scope="session") @@ -22,6 +30,20 @@ def abinit_test_dir(test_dir): return test_dir / "abinit" +@pytest.fixture(scope="session", autouse=True) +def load_pseudos(abinit_test_dir): + import abipy.flowtk.psrepos + + abipy.flowtk.psrepos.REPOS_ROOT = str(abinit_test_dir / "pseudos") + + +@pytest.fixture(scope="session", autouse=True) +def load_manager(abinit_test_dir): + import abipy.flowtk.tasks + + abipy.flowtk.tasks.TaskManager.USER_CONFIG_DIR = str(abinit_test_dir / "abipy") + + @pytest.fixture(scope="session") def abinit_integration_tests(pytestconfig): return pytestconfig.getoption("abinit_integration") @@ -130,9 +152,59 @@ def check_run_abi(ref_path: str | Path): ref_str = file.read() ref = AbinitInputFile.from_string(ref_str.decode("utf-8")) # Ignore the pseudos as the directory depends on the pseudo root directory - diffs = user.get_differences(ref, ignore_vars=["pseudos"]) + diffs = user.get_differences(ref, ignore_vars=["pseudos", "pp_dirpath"]) # TODO: should we still add some check on the pseudos here ? - assert diffs == [], "'run.abi' is different from reference." + assert ( + diffs == [] + ), f"'run.abi' is different from reference because of the following: {diffs}." + + +# Adapted from check_poscar in atomate2.utils.testing.vasp.py +def check_equivalent_frac_coords( + struct: Structure, + struct_ref: Structure, + atol=1e-3, +) -> None: + """Check that the frac. coords. of two structures are equivalent (includes pbc).""" + + user_frac_coords = struct.frac_coords + ref_frac_coords = struct_ref.frac_coords + + # In some cases, the ordering of sites can change when copying input files. + # To account for this, we check that the sites are the same, within a tolerance, + # while accounting for PBC. + coord_match = [ + len(find_in_coord_list_pbc(ref_frac_coords, coord, atol=atol)) > 0 + for coord in user_frac_coords + ] + assert all(coord_match), f"The two structures have different frac. coords: \ + {user_frac_coords} vs. {ref_frac_coords}." + + +def check_equivalent_znucl_typat( + znucl_a: list | np.ndarray, + znucl_b: list | np.ndarray, + typat_a: list | np.ndarray, + typat_b: list | np.ndarray, +) -> None: + """Check that the elements and their number of atoms are equivalent.""" + + sorted_znucl_a = sorted(znucl_a, reverse=True) + sorted_znucl_b = sorted(znucl_b, reverse=True) + assert ( + sorted_znucl_a == sorted_znucl_b + ), f"The elements are different: {znucl_a} vs. {znucl_b}" + + count_sorted_znucl_a = [ + list(typat_a).count(list(znucl_a).index(s) + 1) for s in sorted_znucl_a + ] + count_sorted_znucl_b = [ + list(typat_b).count(list(znucl_b).index(s) + 1) for s in sorted_znucl_b + ] + assert ( + count_sorted_znucl_a == count_sorted_znucl_b + ), f"The number of same elements is different: \ + {count_sorted_znucl_a} vs. {count_sorted_znucl_b}" def check_abinit_input_json(ref_path: str | Path): @@ -141,9 +213,29 @@ def check_abinit_input_json(ref_path: str | Path): user = loadfn("abinit_input.json") assert isinstance(user, AbinitInput) + user_abivars = user.structure.to_abivars() + ref = loadfn(ref_path / "inputs" / "abinit_input.json.gz") - assert user.structure == ref.structure - assert user.runlevel == ref.runlevel + ref_abivars = ref.structure.to_abivars() + + check_equivalent_frac_coords(user.structure, ref.structure) + check_equivalent_znucl_typat( + user_abivars["znucl"], + ref_abivars["znucl"], + user_abivars["typat"], + ref_abivars["typat"], + ) + + for k, user_v in user_abivars.items(): + if k in ["xred", "znucl", "typat"]: + continue + assert k in ref_abivars, f"{k = } is not a key of the reference input." + ref_v = ref_abivars[k] + if isinstance(user_v, str): + assert user_v == ref_v, f"{k = }-->{user_v = } versus {ref_v = }" + else: + assert np.allclose(user_v, ref_v), f"{k = }-->{user_v = } versus {ref_v = }" + assert user.runlevel == ref.runlevel, f"{user.runlevel = } versus {ref.runlevel = }" def clear_abinit_files(): @@ -153,6 +245,244 @@ def clear_abinit_files(): logger.info("Cleared abinit files.") +@pytest.fixture +def mock_mrgddb(mocker, abinit_test_dir, abinit_integration_tests): + """ + This fixture allows one to mock running Mrgddb. + + It works by monkeypatching (replacing) calls to run_mrgddb. + + The primary idea is that instead of running Mrgddb to generate the output files, + reference files will be copied into the directory instead. + """ + import atomate2.abinit.files + import atomate2.abinit.jobs.mrgddb + import atomate2.abinit.run + + # Wrap the write_mrgddb_input_set so that we can check inputs after calling it + def wrapped_write_mrgddb_input_set(*args, **kwargs): + from jobflow import CURRENT_JOB + + name = CURRENT_JOB.job.name + index = CURRENT_JOB.job.index + ref_path = abinit_test_dir / _REF_PATHS[name][str(index)] + + atomate2.abinit.files.write_mrgddb_input_set(*args, **kwargs) + check_mrgddb_inputs(ref_path) + + mocker.patch.object( + atomate2.abinit.jobs.mrgddb, + "write_mrgddb_input_set", + wrapped_write_mrgddb_input_set, + ) + + if not abinit_integration_tests: + # Mock abinit run (i.e. this will copy reference files) + def mock_run_mrgddb(wall_time=None, start_time=None): + from jobflow import CURRENT_JOB + + name = CURRENT_JOB.job.name + index = CURRENT_JOB.job.index + ref_path = abinit_test_dir / _REF_PATHS[name][str(index)] + check_mrgddb_inputs(ref_path) + fake_run_abinit(ref_path) + + mocker.patch.object(atomate2.abinit.run, "run_mrgddb", mock_run_mrgddb) + mocker.patch.object(atomate2.abinit.jobs.mrgddb, "run_mrgddb", mock_run_mrgddb) + + def _run(ref_paths, fake_run_mrgddb_kwargs=None): + if fake_run_mrgddb_kwargs is None: + fake_run_mrgddb_kwargs = {} + _REF_PATHS.update(ref_paths) + _FAKE_RUN_MRGDDB_KWARGS.update(fake_run_mrgddb_kwargs) + + yield _run + + mocker.stopall() + _REF_PATHS.clear() + _FAKE_RUN_MRGDDB_KWARGS.clear() + + +def check_mrgddb_inputs( + ref_path: str | Path, + check_inputs: Sequence[Literal["mrgddb.in"]] = _MRGDDB_FILES, +): + ref_path = Path(ref_path) + + if "mrgddb.in" in check_inputs: + from monty.io import zopen + + with open("mrgddb.in") as file: + str_in = file.readlines() + str_in.pop(1) + + with zopen(ref_path / "inputs" / "mrgddb.in.gz", "r") as file: + ref_str = file.readlines() + ref_str.pop(1) + + assert ( + str_in[1] == ref_str[1].decode() + ), "'mrgddb.in' is different from reference." + + str_in.pop(1) + ref_str.pop(1) + + for i, _ in enumerate(str_in): + str_in[i] = str_in[i][ + -16: + ] # Only keep the "outdata/out_DDB\n" from the path + ref_str[i] = ref_str[i][ + -16: + ].decode() # Only keep the "outdata/out_DDB\n" from the path + + assert str_in == ref_str, "'mrgddb.in' is different from reference." + + logger.info("Verified inputs successfully") + + +@pytest.fixture +def mock_anaddb(mocker, abinit_test_dir, abinit_integration_tests): + """ + This fixture allows one to mock running Anaddb. + + It works by monkeypatching (replacing) calls to run_anaddb. + + The primary idea is that instead of running Anaddb to generate the output files, + reference files will be copied into the directory instead. + """ + import atomate2.abinit.files + import atomate2.abinit.jobs.anaddb + import atomate2.abinit.run + + # Wrap the write_anaddb_input_set so that we can check inputs after calling it + def wrapped_write_anaddb_input_set(*args, **kwargs): + from jobflow import CURRENT_JOB + + name = CURRENT_JOB.job.name + index = CURRENT_JOB.job.index + ref_path = abinit_test_dir / _REF_PATHS[name][str(index)] + + atomate2.abinit.files.write_anaddb_input_set(*args, **kwargs) + check_anaddb_inputs(ref_path) + + mocker.patch.object( + atomate2.abinit.jobs.anaddb, + "write_anaddb_input_set", + wrapped_write_anaddb_input_set, + ) + + if not abinit_integration_tests: + # Mock anaddb run (i.e. this will copy reference files) + def mock_run_anaddb(wall_time=None, start_time=None): + from jobflow import CURRENT_JOB + + name = CURRENT_JOB.job.name + index = CURRENT_JOB.job.index + ref_path = abinit_test_dir / _REF_PATHS[name][str(index)] + check_anaddb_inputs(ref_path) + fake_run_abinit(ref_path) + + mocker.patch.object(atomate2.abinit.run, "run_anaddb", mock_run_anaddb) + mocker.patch.object(atomate2.abinit.jobs.anaddb, "run_anaddb", mock_run_anaddb) + + def _run(ref_paths, fake_run_anaddb_kwargs=None): + if fake_run_anaddb_kwargs is None: + fake_run_anaddb_kwargs = {} + _REF_PATHS.update(ref_paths) + _FAKE_RUN_ANADDB_KWARGS.update(fake_run_anaddb_kwargs) + + yield _run + + mocker.stopall() + _REF_PATHS.clear() + _FAKE_RUN_ANADDB_KWARGS.clear() + + +def check_anaddb_inputs( + ref_path: str | Path, + check_inputs: Sequence[Literal["anaddb.in"]] = _ANADDB_FILES, +): + ref_path = Path(ref_path) + + if "anaddb.in" in check_inputs: + check_anaddb_in(ref_path) + + if "anaddb_input.json" in check_inputs: + check_anaddb_input_json(ref_path) + + logger.info("Verified inputs successfully") + + +def convert_file_to_dict(file_path): + import gzip + + result_dict = {} + + if file_path.endswith(".gz"): + file_opener = gzip.open + mode = "rt" # read text mode for gzip + else: + file_opener = open + mode = "r" + + with file_opener(file_path, mode) as file: + for line in file: + key, value = line.split() + try: + result_dict[key] = int(value) # Assuming values are integers + except ValueError: + result_dict[key] = str(value) # Fall back to string if not an integer + return result_dict + + +def check_anaddb_in(ref_path: str | Path): + user = convert_file_to_dict("anaddb.in") + ref = convert_file_to_dict(str(ref_path / "inputs" / "anaddb.in.gz")) + assert user == ref, "'anaddb.in' is different from reference." + + +def check_anaddb_input_json(ref_path: str | Path): + from abipy.abio.inputs import AnaddbInput + from monty.serialization import loadfn + + user = loadfn("anaddb_input.json") + assert isinstance(user, AnaddbInput) + user_abivars = user.structure.to_abivars() + + ref = loadfn(ref_path / "inputs" / "anaddb_input.json.gz") + ref_abivars = ref.structure.to_abivars() + + # Check structure + check_equivalent_frac_coords(user.structure, ref.structure) + check_equivalent_znucl_typat( + user_abivars["znucl"], + ref_abivars["znucl"], + user_abivars["typat"], + ref_abivars["typat"], + ) + + for k, user_v in user_abivars.items(): + if k in ["xred", "znucl", "typat"]: + continue + assert k in ref_abivars, f"{k = } is not a key of the reference input." + ref_v = ref_abivars[k] + if isinstance(user_v, str): + assert user_v == ref_v, f"{k = }-->{user_v = } versus {ref_v = }" + else: + assert np.allclose(user_v, ref_v), f"{k = }-->{user_v = } versus {ref_v = }" + + # Check anaddb input + user_args = dict(user.as_dict()["anaddb_args"]) + ref_args = dict(ref.as_dict()["anaddb_args"]) + for k, user_v in user_args.items(): + assert k in ref_args, f"{k = } is not a key of the reference input." + ref_v = ref_args[k] + if isinstance(user_v, str): + assert user_v == ref_v, f"{k = }-->{user_v = } versus {ref_v = }" + else: + assert np.allclose(user_v, ref_v), f"{k = }-->{user_v = } versus {ref_v = }" + + def copy_abinit_outputs(ref_path: str | Path): import shutil diff --git a/tests/abinit/flows/test_dfpt.py b/tests/abinit/flows/test_dfpt.py new file mode 100644 index 0000000000..2198ad453f --- /dev/null +++ b/tests/abinit/flows/test_dfpt.py @@ -0,0 +1,48 @@ +from shutil import which + +import pytest + + +@pytest.mark.skipif( + which("abinit") is None, reason="abinit must be installed to run this test." +) +def test_run_silicon_carbide_shg( + mock_abinit, mock_mrgddb, mock_anaddb, abinit_test_dir, clean_dir +): + from jobflow import run_locally + from monty.serialization import loadfn + from pymatgen.core.structure import Structure + + from atomate2.abinit.schemas.anaddb import AnaddbTaskDoc + + # load the initial structure, the maker and the ref_paths from the test_dir + test_dir = ( + abinit_test_dir / "flows" / "dfpt" / "ShgFlowMaker" / "silicon_carbide_shg" + ) + structure = Structure.from_file(test_dir / "initial_structure.json.gz") + maker_info = loadfn(test_dir / "maker.json.gz") + maker = maker_info["maker"] + ref_paths = loadfn(test_dir / "ref_paths.json.gz") + + mock_abinit(ref_paths) + mock_mrgddb(ref_paths) + mock_anaddb(ref_paths) + + # make the flow or job, run it and ensure that it finished running successfully + flow_or_job = maker.make(structure) + responses = run_locally(flow_or_job, create_folders=True, ensure_success=True) + + # validation the outputs of the flow or job + assert ( + len(responses) == 18 + ) # 1 scf + 3 ddk + 2 generate + 2 run_rf + 3 dde + 5 dte + 1 mrgddb + 1 anaddb + for job, _ in flow_or_job.iterflow(): + if ( + job.name == "run_rf" + ): # maybe will change if Replace changes in definition of run_rf with output + assert len(responses[job.uuid]) == 2 + continue + assert len(responses[job.uuid]) == 1 + if job.name == "Anaddb": + output1 = responses[job.uuid][1].output + assert isinstance(output1, AnaddbTaskDoc) diff --git a/tests/aims/test_flows/test_eos.py b/tests/aims/test_flows/test_eos.py index e35476f069..e0170739f9 100644 --- a/tests/aims/test_flows/test_eos.py +++ b/tests/aims/test_flows/test_eos.py @@ -62,7 +62,8 @@ def test_eos(mock_aims, tmp_path, species_dir): # there is no initial calculation; fit using 4 points assert len(output["relax"]["energy"]) == 4 assert output["relax"]["EOS"]["birch_murnaghan"]["b0"] == pytest.approx( - 0.4897486348366812 + 0.4897486348366812, + rel=1e-4, ) @@ -100,5 +101,6 @@ def test_eos_from_parameters(mock_aims, tmp_path, si, species_dir): assert len(output["relax"]["energy"]) == 5 # the initial calculation also participates in the fit here assert output["relax"]["EOS"]["birch_murnaghan"]["b0"] == pytest.approx( - 0.5189578108402951 + 0.5189578108402951, + rel=1e-4, ) diff --git a/tests/test_data/abinit/abipy/manager.yml b/tests/test_data/abinit/abipy/manager.yml new file mode 100644 index 0000000000..5ad60bf847 --- /dev/null +++ b/tests/test_data/abinit/abipy/manager.yml @@ -0,0 +1,18 @@ +qadapters: + # List of qadapters objects + - priority: 1 + queue: + qtype: shell + qname: localhost + job: + mpi_runner: "mpirun" + pre_run: "micromamba activate a2" + + limits: + timelimit: 0:05:00 + max_cores: 2 + hardware: + num_nodes: 1 + sockets_per_node: 1 + cores_per_socket: 10 + mem_per_node: 1 Gb diff --git a/tests/test_data/abinit/flows/dfpt/ShgFlowMaker/silicon_carbide_shg/Anaddb/1/inputs/anaddb.in.gz 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2.5685727392486D-04 2.5687212330217D-04 0.0000000000000D+00 +595 5.9400000000000D+00 2.5269277191729D-04 2.5270739320605D-04 0.0000000000000D+00 +596 5.9500000000000D+00 2.4859748999026D-04 2.4861188680406D-04 0.0000000000000D+00 +597 5.9600000000000D+00 2.4457024473364D-04 2.4458442062685D-04 0.0000000000000D+00 +598 5.9700000000000D+00 2.4060987361574D-04 2.4062383208447D-04 0.0000000000000D+00 +599 5.9800000000000D+00 2.3671523461528D-04 2.3672897909843D-04 0.0000000000000D+00 +600 5.9900000000000D+00 2.3288520581876D-04 2.3289873969895D-04 0.0000000000000D+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.0 08/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 -1012 psp8 +# +# n l f +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50124 4 7 9.00000 +1 1.25000 -0.19903 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 5.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 6.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/C/C.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/C/C.psp8 new file mode 100644 index 0000000000..13d1b1c462 --- /dev/null +++ b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/C/C.psp8 @@ -0,0 +1,3062 @@ +C ONCVPSP-3.3.0 r_core= 1.20440 1.26326 +6.0000 4.0000 171101 zatom,zion,pspd +8 -1012 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well +5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg +2 2 0 0 0 nproj +1 1 extension_switch +0 6.4315054061996D+00 4.0056028771754D-01 +1 0.0000000000000D+00 -1.1822302026232D-09 6.6916178431686D-09 +2 1.0000000000000D-02 7.4375114383531D-02 -1.6037250116623D-02 +3 2.0000000000000D-02 1.4852242562663D-01 -3.1655330137942D-02 +4 3.0000000000000D-02 2.2221589959357D-01 -4.6442504982714D-02 +5 4.0000000000000D-02 2.9523301802156D-01 -6.0001791759069D-02 +6 5.0000000000000D-02 3.6735648142207D-01 -7.1958042995500D-02 +7 6.0000000000000D-02 4.3837584679244D-01 -8.1964683264009D-02 +8 7.0000000000000D-02 5.0808907981659D-01 -8.9709991634538D-02 +9 8.0000000000000D-02 5.7630400241548D-01 -9.4922829091429D-02 +10 9.0000000000000D-02 6.4283961795510D-01 -9.7377718229495D-02 +11 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3.0260281450992D-04 0.0000000000000D+00 +585 5.8400000000000D+00 2.9765869900426D-04 2.9767587718735D-04 0.0000000000000D+00 +586 5.8500000000000D+00 2.9281432312668D-04 2.9283123552416D-04 0.0000000000000D+00 +587 5.8600000000000D+00 2.8805082381271D-04 2.8806747467275D-04 0.0000000000000D+00 +588 5.8700000000000D+00 2.8336681139698D-04 2.8338320489739D-04 0.0000000000000D+00 +589 5.8800000000000D+00 2.7876092086360D-04 2.7877706111302D-04 0.0000000000000D+00 +590 5.8900000000000D+00 2.7423181138445D-04 2.7424770242358D-04 0.0000000000000D+00 +591 5.9000000000000D+00 2.6977816589386D-04 2.6979381169659D-04 0.0000000000000D+00 +592 5.9100000000000D+00 2.6539869065899D-04 2.6541409513358D-04 0.0000000000000D+00 +593 5.9200000000000D+00 2.6109211482684D-04 2.6110728181701D-04 0.0000000000000D+00 +594 5.9300000000000D+00 2.5685719001611D-04 2.5687212330217D-04 0.0000000000000D+00 +595 5.9400000000000D+00 2.5269268990614D-04 2.5270739320605D-04 0.0000000000000D+00 +596 5.9500000000000D+00 2.4859740983359D-04 2.4861188680406D-04 0.0000000000000D+00 +597 5.9600000000000D+00 2.4457016638933D-04 2.4458442062685D-04 0.0000000000000D+00 +598 5.9700000000000D+00 2.4060979704261D-04 2.4062383208447D-04 0.0000000000000D+00 +599 5.9800000000000D+00 2.3671515977312D-04 2.3672897909843D-04 0.0000000000000D+00 +600 5.9900000000000D+00 2.3288513266825D-04 2.3289873969895D-04 0.0000000000000D+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.0 08/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 -1012 psp8 +# +# n l f +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50124 4 7 9.00000 +1 1.25000 -0.19903 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/Si/Si.psp8 b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/Si/Si.psp8 new file mode 100644 index 0000000000..7073314d60 --- /dev/null +++ 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5.8200000000000D+00 1.7421971758126D-03 1.7422271485502D-03 1.1621714526458D-12 +584 5.8300000000000D+00 1.7177949006352D-03 1.7178243794297D-03 1.0986783103886D-12 +585 5.8400000000000D+00 1.6937414644861D-03 1.6937704575713D-03 1.0386589365094D-12 +586 5.8500000000000D+00 1.6700317631721D-03 1.6700602786434D-03 9.8192302899041D-13 +587 5.8600000000000D+00 1.6466607691100D-03 1.6466888149266D-03 9.2829071257601D-13 +588 5.8700000000000D+00 1.6236235301468D-03 1.6236511141339D-03 8.7759196430243D-13 +589 5.8800000000000D+00 1.6009151683980D-03 1.6009422982495D-03 8.2966607252024D-13 +590 5.8900000000000D+00 1.5785308790869D-03 1.5785575623670D-03 7.8436077720198D-13 +591 5.9000000000000D+00 1.5564659294676D-03 1.5564921736137D-03 7.4153272364594D-13 +592 5.9100000000000D+00 1.5347156576894D-03 1.5347414700136D-03 7.0104644557194D-13 +593 5.9200000000000D+00 1.5132754716956D-03 1.5133008593874D-03 6.6277373614592D-13 +594 5.9300000000000D+00 1.4921408481604D-03 1.4921658182881D-03 6.2659340790242D-13 +595 5.9400000000000D+00 1.4713073314321D-03 1.4713318909455D-03 5.9239090622833D-13 +596 5.9500000000000D+00 1.4507705324945D-03 1.4507946882265D-03 5.6005794539231D-13 +597 5.9600000000000D+00 1.4305261279275D-03 1.4305498865963D-03 5.2949193302939D-13 +598 5.9700000000000D+00 1.4105698589413D-03 1.4105932271523D-03 5.0059623319282D-13 +599 5.9800000000000D+00 1.3908975303670D-03 1.3909205146145D-03 4.7327959362221D-13 +600 5.9900000000000D+00 1.3715050096643D-03 1.3715276163337D-03 4.4745561870133D-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.0 08/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 -1012 psp8 +# +# n l f +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39980 4 9 6.40000 +1 1.71000 -0.15298 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/standard.djson b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/standard.djson new file mode 100644 index 0000000000..1c44efcf7f --- /dev/null +++ b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/standard.djson @@ -0,0 +1,56 @@ +{ + "dojo_info": { + "pp_type": "NC", + "xc_name": "PW", + "description": "Standard table designed for GS applications", + "references": ["Dojo paper"], + "authors": ["M. J. van Setten", "M. Giantomassi"], + "dojo_dir": "ONCVPSP-PW-PDv0.4" + }, + "pseudos_metadata": { + "C": { + "basename": "C.psp8", + "Z_val": 4.0, + "l_max": 1, + "md5": "1bbc2828a8ff593c4920afd65e04f6c3", + "dfact_meV": 2.2168471313855003, + "dfactprime_meV": 2.647431133570892, + "tags": [ + "" + ], + "hints": { + "high": { + "ecut": 45.0 + }, + "low": { + "ecut": 37.0 + }, + "normal": { + "ecut": 41.0 + } + } + }, + "Si": { + "basename": "Si.psp8", + "Z_val": 4.0, + "l_max": 2, + "md5": "9cf3649cb539efbe8c67e8db9d375af0", + "dfact_meV": 1.6183984331105803, + "dfactprime_meV": 2.5811483459657167, + "tags": [ + " " + ], + "hints": { + "high": { + "ecut": 22.0 + }, + "low": { + "ecut": 12.0 + }, + "normal": { + "ecut": 16.0 + } + } + } + } +} diff --git a/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/stringent.djson b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/stringent.djson new file mode 100644 index 0000000000..e3e89d4c19 --- /dev/null +++ b/tests/test_data/abinit/pseudos/ONCVPSP-LDA-SR-PDv0.4/stringent.djson @@ -0,0 +1,56 @@ +{ + "dojo_info": { + "pp_type": "NC", + "xc_name": "PW", + "description": "Standard table designed for GS applications", + "references": ["Dojo paper"], + "authors": ["M. J. van Setten", "M. Giantomassi"], + "dojo_dir": "ONCVPSP-PW-PDv0.4" + }, + "pseudos_metadata": { + "C": { + "basename": "C.psp8", + "Z_val": 4.0, + "l_max": 1, + "md5": "1bbc2828a8ff593c4920afd65e04f6c3", + "dfact_meV": 2.2168471313855003, + "dfactprime_meV": 2.647431133570892, + "tags": [ + "" + ], + "hints": { + "high": { + "ecut": 45.0 + }, + "low": { + "ecut": 37.0 + }, + "normal": { + "ecut": 41.0 + } + } + }, + "Si": { + "basename": "Si.psp8", + "Z_val": 4.0, + "l_max": 2, + "md5": "9cf3649cb539efbe8c67e8db9d375af0", + "dfact_meV": 1.6183984331105803, + "dfactprime_meV": 2.5811483459657167, + "tags": [ + " " + ], + "hints": { + "high": { + "ecut": 22.0 + }, + "low": { + "ecut": 12.0 + }, + "normal": { + "ecut": 16.0 + } + } + }, + } +}