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test_abacus.py
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import os
import shutil
import sys
import unittest
import numpy as np
from monty.serialization import loadfn
from dpgen.auto_test.ABACUS import ABACUS
from dpgen.auto_test.lib import abacus
from dpgen.generator.lib import abacus_scf
sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
__package__ = "auto_test"
from .context import setUpModule # noqa: F401
class TestABACUS(unittest.TestCase):
def setUp(self):
self.jdata = {
"structures": ["confs/fcc-Al"],
"interaction": {
"type": "abacus",
"incar": "abacus_input/INPUT",
"potcar_prefix": "abacus_input",
"potcars": {"Al": "Al_ONCV_PBE-1.0.upf"},
"orb_files": {"Al": "Al_gga_9au_100Ry_4s4p1d.orb"},
},
"relaxation": {
"cal_type": "relaxation",
"cal_setting": {
"relax_pos": True,
"relax_shape": True,
"relax_vol": True,
},
},
}
self.conf_path = "confs/fcc-Al"
self.equi_path = "confs/fcc-Al/relaxation/relax_task"
self.source_path = "equi/abacus"
if not os.path.exists(self.equi_path):
os.makedirs(self.equi_path)
self.confs = self.jdata["structures"]
inter_param = self.jdata["interaction"]
self.task_param = self.jdata["relaxation"]
self.ABACUS = ABACUS(inter_param, os.path.join(self.conf_path, "STRU"))
def tearDown(self):
if os.path.exists("confs/fcc-Al/relaxation"):
shutil.rmtree("confs/fcc-Al/relaxation")
def test_make_potential_files(self):
if not os.path.exists(os.path.join(self.equi_path, "STRU")):
with self.assertRaises(FileNotFoundError):
self.ABACUS.make_potential_files(self.equi_path)
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_potential_files(self.equi_path)
self.assertTrue(
os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_ONCV_PBE-1.0.upf"))
)
self.assertFalse(
os.path.isfile(
os.path.join(self.equi_path, "pp_orb/Al_gga_9au_100Ry_4s4p1d.orb")
)
)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "inter.json")))
def test_make_input_file_1(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": True,
"relax_shape": True,
"relax_vol": False,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
self.assertEqual(abacus_input["fixed_axes"].lower(), "volume")
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=False)
)
def test_make_input_file_2(self):
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", self.task_param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
self.assertTrue(
"fixed_axes" not in abacus_input or abacus_input["fixed_axes"] == "None"
)
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=False)
)
def test_make_input_file_3(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": True,
"relax_shape": False,
"relax_vol": False,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "relax")
self.assertTrue(
"fixed_axes" not in abacus_input or abacus_input["fixed_axes"] == "None"
)
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=False)
)
def test_make_input_file_4(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": False,
"relax_shape": True,
"relax_vol": False,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
self.assertEqual(abacus_input["fixed_axes"].lower(), "volume")
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=True)
)
def test_make_input_file_5(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": False,
"relax_shape": True,
"relax_vol": True,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
self.assertTrue(
"fixed_axes" not in abacus_input or abacus_input["fixed_axes"] == "None"
)
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=True)
)
def test_make_input_file_kspacing(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": False,
"relax_shape": True,
"relax_vol": True,
"kspacing": 0.1,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
with open(os.path.join(self.equi_path, "KPT")) as f1:
kpt = f1.read().strip().split("\n")[-1].split()
self.assertEqual(kpt, ["9", "9", "9", "0", "0", "0"])
def test_make_input_file_kspacing_three_value(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": False,
"relax_shape": True,
"relax_vol": True,
"kspacing": [0.1, 0.2, 0.3],
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
with open(os.path.join(self.equi_path, "KPT")) as f1:
kpt = f1.read().strip().split("\n")[-1].split()
self.assertEqual(kpt, ["9", "5", "3", "0", "0", "0"])
def test_compute(self):
ret = self.ABACUS.compute(os.path.join(self.equi_path))
self.assertIsNone(ret)
shutil.copy(
os.path.join(self.source_path, "INPUT"),
os.path.join(self.equi_path, "INPUT"),
)
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
os.mkdir(os.path.join(self.equi_path, "OUT.ABACUS"))
shutil.copy(
os.path.join(self.source_path, "running_cell-relax.log"),
os.path.join(self.equi_path, "OUT.ABACUS", "running_cell-relax.log"),
)
ret = self.ABACUS.compute(self.equi_path)
ret_ref = loadfn(os.path.join(self.source_path, "cell-relax.json"))
def compare_dict(dict1, dict2):
self.assertEqual(dict1.keys(), dict2.keys())
for key in dict1:
if isinstance(dict1[key], dict):
compare_dict(dict1[key], dict2[key])
else:
if isinstance(dict1[key], np.ndarray):
np.testing.assert_almost_equal(
dict1[key], dict2[key], decimal=5
)
else:
self.assertTrue(dict1[key] == dict2[key])
compare_keys = ["atom_numbs", "atom_names", "atom_types", "cells", "coords",
'energies', 'forces', 'virials', 'stress']
compare_dict({k:ret["data"][k] for k in compare_keys},
{k: ret_ref.data[k] for k in compare_keys})
class TestABACUSDeepKS(unittest.TestCase):
def setUp(self):
self.jdata = {
"structures": ["confs/fcc-Al-deepks"],
"interaction": {
"type": "abacus",
"incar": "abacus_input/INPUT.dpks",
"potcar_prefix": "abacus_input",
"potcars": {"Al": "Al_ONCV_PBE-1.0.upf"},
"orb_files": {"Al": "Al_gga_9au_100Ry_4s4p1d.orb"},
"deepks_desc": "jle.orb",
"deepks_model": "model.ptg",
},
"relaxation": {
"cal_type": "relaxation",
"cal_setting": {
"relax_pos": True,
"relax_shape": True,
"relax_vol": True,
},
},
}
self.conf_path = "confs/fcc-Al-deepks"
self.equi_path = "confs/fcc-Al-deepks/relaxation/relax_task"
self.source_path = "equi/abacus"
if not os.path.exists(self.equi_path):
os.makedirs(self.equi_path)
self.confs = self.jdata["structures"]
inter_param = self.jdata["interaction"]
self.task_param = self.jdata["relaxation"]
self.ABACUS = ABACUS(inter_param, os.path.join(self.conf_path, "STRU"))
def tearDown(self):
if os.path.exists("confs/fcc-Al-deepks/relaxation"):
shutil.rmtree("confs/fcc-Al-deepks/relaxation")
def test_make_potential_files(self):
if not os.path.exists(os.path.join(self.equi_path, "STRU")):
with self.assertRaises(FileNotFoundError):
self.ABACUS.make_potential_files(self.equi_path)
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_potential_files(self.equi_path)
self.assertTrue(
os.path.isfile(os.path.join(self.equi_path, "pp_orb/Al_ONCV_PBE-1.0.upf"))
)
self.assertTrue(
os.path.isfile(
os.path.join(self.equi_path, "pp_orb/Al_gga_9au_100Ry_4s4p1d.orb")
)
)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "pp_orb/jle.orb")))
self.assertTrue(
os.path.isfile(os.path.join(self.equi_path, "pp_orb/model.ptg"))
)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "inter.json")))
def test_make_input_file_1(self):
param = self.task_param.copy()
param["cal_setting"] = {
"relax_pos": True,
"relax_shape": True,
"relax_vol": False,
}
shutil.copy(
os.path.join(self.conf_path, "STRU"), os.path.join(self.equi_path, "STRU")
)
self.ABACUS.make_input_file(self.equi_path, "relaxation", param)
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "task.json")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "KPT")))
self.assertTrue(os.path.isfile(os.path.join(self.equi_path, "INPUT")))
abacus_input = abacus_scf.get_abacus_input_parameters(
os.path.join(self.equi_path, "INPUT")
)
self.assertEqual(abacus_input["calculation"].lower(), "cell-relax")
self.assertEqual(abacus_input["fixed_axes"].lower(), "volume")
self.assertEqual(abacus_input["deepks_model"].lower(), "pp_orb/model.ptg")
self.assertTrue(
abacus.check_stru_fixed(os.path.join(self.equi_path, "STRU"), fixed=False)
)