Merge pull request #128 from nlesc-nano/dep

BLD: Bump QMFlows to >=0.12.0

nanoCAT/cdft.py

@@ -5,7 +5,7 @@
 import pandas as pd
 
 from qmflows import templates as _templates
-from qmflows.packages.SCM import ADF_Result
+from qmflows.packages import ADF_Result
 from scm.plams import Molecule, Settings, ADFJob, ADFResults, Units, Results
 from scm.plams.core.basejob import Job
 from CAT.workflows import WorkFlow, JOB_SETTINGS_CDFT, MOL

nanoCAT/recipes/cdft_utils.py

@@ -68,7 +68,7 @@ def run_jobs(mol: Molecule, *settings: Mapping,
         >>> from qmflows import Settings
         >>> from qmflows.templates import geometry
         >>> from qmflows.utils import InitRestart
-        >>> from qmflows.packages.SCM import ADF_Result
+        >>> from qmflows.packages import ADF_Result
 
         >>> from CAT.recipes import run_jobs, cdft
 
@@ -92,7 +92,7 @@ def run_jobs(mol: Molecule, *settings: Mapping,
         A single job will be run for each provided settings object.
         The output molecule of each job will be passed on to the next one.
 
-    job_type : :class:`~qmflows.packages.packages.Package`
+    job_type : :class:`~qmflows.packages.Package`
         A QMFlows package instance.
 
     job_name : :class:`str`, optional
@@ -110,7 +110,7 @@ def run_jobs(mol: Molecule, *settings: Mapping,
 
     Returns
     -------
-    :class:`~qmflows.packages.packages.Result`
+    :class:`~qmflows.packages.Result`
         A QMFlows Result object as constructed by the last calculation.
         The exact type depends on the passed **job_type**.
 

nanoCAT/recipes/multi_lig_job.py

@@ -34,8 +34,7 @@
 from qmflows import cp2k_mm, Settings as QmSettings
 from qmflows.utils import InitRestart
 from qmflows.cp2k_utils import prm_to_df
-from qmflows.packages import registry
-from qmflows.packages.cp2k_mm import CP2KMM_Result
+from qmflows.packages import registry, CP2KMM_Result
 from noodles.run.threading.sqlite3 import run_parallel
 
 from nanoutils import SetAttr
@@ -126,21 +125,21 @@ def multi_ligand_job(mol: Molecule,
 
     \**kwargs : :data:`~typing.Any`
         Further keyword arguments for
-        :meth:`qmflows.cp2k_mm()<qmflows.packages.packages.Package.__call__>`.
+        :meth:`qmflows.cp2k_mm()<qmflows.packages.Package.__call__>`.
 
     Returns
     -------
     :class:`~qmflows.packages.cp2k_mm.CP2KMM_Result`
-        The results of the :class:`~qmflows.packages.cp2k_mm.CP2KMM` calculation.
+        The results of the :class:`~qmflows.packages.CP2KMM` calculation.
 
     See Also
     --------
     :func:`FOX.recipes.generate_psf2()<FOX.recipes.psf.generate_psf2>`
         Generate a :class:`~FOX.io.read_psf.PSFContainer` instance for **qd**
         with multiple different **ligands**.
 
-    :data:`qmflows.cp2k_mm()<qmflows.packages.cp2k_mm.cp2k_mm>`
-        An instance of :class:`~qmflows.packages.cp2k_mm.CP2KMM`;
+    :data:`qmflows.cp2k_mm()<qmflows.cp2k_mm>`
+        An instance of :class:`~qmflows.packages.CP2KMM`;
         used for running classical forcefield calculations with `CP2K <https://www.cp2k.org/>`_.
 
     `10.1002/jcc.21963 <https://doi.org/10.1002/jcc.21963>`_

setup.py

@@ -71,7 +71,7 @@
         'noodles>=0.3.3',
         'more-itertools>=1.0',
         'plams>=1.5.1',
-        'qmflows>=0.11.1',
+        'qmflows>=0.12.0',
         'nlesc-CAT>=0.11.1',
         'Auto-FOX>=0.10.0',
         'rdkit-pypi>=2018.03.1',