def test_args(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.dos
kwargs["num_kpoints"] = 1
kwargs["is_magnetization"] = True
kwargs["vbm_cbm"] = None
kwargs["encut"] = 800.0
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 0,
'ISMEAR': 0,
'ISPIN': 2,
'LREAL': False,
'EDIFF': 1e-05,
'KPAR': 1,
'NBANDS': 12,
'ENCUT': 800.0,
'EMIN': -20.01,
'EMAX': 20,
'NEDOS': 4002
}
self.assertEqual(expected, setting.settings)
def test_structure_opt(self):
setting = TaskIncarSettings.from_options(**self.default_kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 3,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-07,
'NSW': 50,
'EDIFFG': -0.005,
'KPAR': 4,
'ENCUT': 520.0
}
self.assertEqual(expected, setting.settings)
def test_dielectric_dfpt(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.dielectric_dfpt
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 8,
'PREC': 'N',
'ISIF': 0,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'LEPSILON': True,
'EDIFF': 1e-06,
'KPAR': 4,
'ENCUT': 400.0
}
self.assertEqual(expected, setting.settings)
def test_band(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.band
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 0,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-05,
'KPAR': 4,
'NBANDS': 12,
'ENCUT': 400.0
}
self.assertEqual(expected, setting.settings)
def test_phonon_force(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.phonon_force
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'ADDGRID': True,
'IBRION': 2,
'PREC': 'A',
'ISIF': 2,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-08,
'KPAR': 4,
'ENCUT': 400.0
}
self.assertEqual(expected, setting.settings)
def test_cluster_opt(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.cluster_opt
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 2,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-07,
'NSW': 50,
'EDIFFG': -0.005,
'KPAR': 4,
'ENCUT': 400.0
}
self.assertEqual(expected, setting.settings)
def test_structure_opt_tight(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.structure_opt_tight
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'ADDGRID': True,
'IBRION': 2,
'PREC': 'A',
'ISIF': 3,
'ISMEAR': 0,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-08,
'NSW': 50,
'EDIFFG': -0.001,
'KPAR': 4,
'ENCUT': 520.0
}
self.assertEqual(expected, setting.settings)
def test_dielectric_function(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.dielectric_function
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 0,
'ISMEAR': -5,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-05,
'KPAR': 4,
'NBANDS': 12,
'CSHIFT': 0.01,
'LOPTICS': True,
'ENCUT': 400.0,
'EMIN': -12.01,
'EMAX': 23,
'NEDOS': 3502
}
self.assertEqual(expected, setting.settings)
def test_args_2(self):
kwargs = deepcopy(self.default_kwargs)
kwargs["task"] = Task.dos
kwargs["num_kpoints"] = 18
kwargs["num_nodes"] = 2
kwargs["structure_opt_encut_factor"] = 1.5
setting = TaskIncarSettings.from_options(**kwargs)
expected = {
'IBRION': 2,
'PREC': 'N',
'ISIF': 0,
'ISMEAR': -5,
'ISPIN': 1,
'LREAL': False,
'EDIFF': 1e-05,
'KPAR': 6,
'NBANDS': 12,
'ENCUT': 400.0,
'EMIN': -12.01,
'EMAX': 23,
'NEDOS': 3502
}
self.assertEqual(expected, setting.settings)
def make_input(cls,
structure: Structure,
task: Union[str, Task] = Task.structure_opt,
xc: Union[str, Xc] = Xc.pbe,
prev_set: "ViseInputSet" = None,
abs_files_to_transfer: Optional[dict] = None,
user_incar_settings: Optional[dict] = None,
**kwargs) -> "ViseInputSet":
"""Construct ViseInputSet from some options including xc and task.
To make a simple but practical rule for inheriting the previous
calculation condition and effectively use its results, we adopt
fail-safe rule.
When, the prev_set is set, we compare task and xc between current
input and prev_set, and inherit some options depending on whether
task and/or xc are common. For instance, when we calculate the band
structure with the HSE06 hybrid functional, it would be better to
generate the WAVECAR file with e.g., PBE functional to reduce the
computational cost. Then, the initial task was done with task=Task.band
and xc=Xc.pbe with user_incar_setting={"LWAVE": True}, and next task is
performed with task=Task.band, xc=Xc.hs. Then, task is common, so
input set related to TaskStructureKpoints and TaskIncarSettings are
inherited. Note that, CommonIncarSettings options are always inherited.
Other notes are as follows.
Note1: Charge set to structure is ignored when determining NELECT. For
this purpose, charge option needs to be used.
Note2: When the structure is changed via find_spglib_standard_primitive,
all the site properties are removed.
Note3: When different version of ViseInputSet with different defaults,
the consistency of input set is destroyed, so the same version
must be used when options are inherited.
Note4: Other INCAR flags than those defined by TaskIncarSettings,
XcIncarSettings, XcTaskIncarSettings, and CommonIncarSettings are
not inherited. When some of them need to be inherited, they
should be added to COMMON_OPTIONAL_FLAGS.
Note5: user_incar_settings is not inherited from prev_set. One needs
to explicitly specify it, again, if needed.
Args:
structure (Structure):
The Structure to create inputs for.
task (Task):
Task defined in Task.
xc (Xc):
Exchange-correlation (xc) defined in Xc.
prev_set (ViseInputSet):
Previous ViseInputSet.
abs_files_to_transfer (dict):
Keys are file names with absolute paths to be transferred.
Values mean the transfer modes, where there are three modes,
"c": copy file, "m": move file, "l": make symbolic link
e.g., {"/..../CHGCAR": "c", "/..../WAVECAR": "l", ..}
user_incar_settings (dict):
User INCAR settings.
e.g., {"NSW": 100, "LWAVE": True, "LASPH": "A", ..}
kwargs (dict):
OPTION arguments.
Return:
ViseInputSet class object.
"""
abs_files_to_transfer = abs_files_to_transfer or {}
user_incar_settings = user_incar_settings or {}
if isinstance(task, str):
task = Task.from_string(task)
if isinstance(xc, str):
xc = Xc.from_string(xc)
# First, set default.
opts = deepcopy(cls.ALL_OPTIONS)
# Second, override with previous condition
if prev_set:
key_set = set(cls.COMMON_OPTIONS.keys())
if prev_set.task == task:
key_set.update(cls.TASK_OPTIONS.keys())
if prev_set.xc == xc:
key_set.update(cls.XC_OPTIONS.keys())
if prev_set.task == task and prev_set.xc == xc:
key_set.update(cls.XC_TASK_OPTIONS)
for k in key_set:
opts[k] = prev_set.kwargs[k]
# Third, override with keyword arguments
for k in kwargs:
if k not in opts.keys():
logger.warning(
f"Keyword {k} is not adequate for ViseInputSet.")
opts.update(kwargs)
task_str_kpt = TaskStructureKpoints.from_options(
task=task,
original_structure=structure,
standardize_structure=opts["standardize_structure"],
sort_structure=opts["sort_structure"],
is_magnetization=opts["is_magnetization"],
kpt_mode=opts["kpt_mode"],
kpt_density=opts["kpt_density"],
kpt_shift=opts["kpt_shift"],
only_even=opts["only_even"],
band_ref_dist=opts["band_ref_dist"],
factor=opts["factor"],
symprec=opts["symprec"],
angle_tolerance=opts["angle_tolerance"])
orig_matrix = structure.lattice.matrix
matrix = task_str_kpt.structure.lattice.matrix
structure_changed = \
not np.allclose(orig_matrix, matrix, atol=opts["symprec"])
if structure_changed and opts["charge"] != 0:
raise ValueError("Structure is changed but charge is set.")
if structure_changed:
# The following files are useless when lattice is changed.
pattern = \
re.compile("|".join([r"CHGCAR$", r"WAVECAR$", r"WAVEDER"]))
for f in abs_files_to_transfer:
if pattern.match(f):
abs_files_to_transfer.pop(f, None)
# unique_justseen https://docs.python.org/ja/3/library/itertools.html
# ["H", "H", "O", "O", "H"] -> ['H', 'O', 'H']
symbol_list = get_symbol_list(task_str_kpt.structure)
xc_task_potcar = XcTaskPotcar.from_options(
xc=xc,
symbol_list=symbol_list,
potcar_set_name=opts["potcar_set_name"],
override_potcar_set=opts["override_potcar_set"])
task_settings = TaskIncarSettings.from_options(
task=task,
structure=task_str_kpt.structure,
potcar=xc_task_potcar.potcar,
num_kpoints=task_str_kpt.num_kpts,
max_enmax=xc_task_potcar.max_enmax,
is_magnetization=opts["is_magnetization"],
vbm_cbm=opts["vbm_cbm"],
npar_kpar=opts["npar_kpar"],
num_nodes=opts["num_nodes"],
encut=opts["encut"],
structure_opt_encut_factor=opts["structure_opt_encut_factor"],
dos_step_size=opts["dos_step_size"])
xc_settings = XcIncarSettings.from_options(
xc=xc,
symbol_list=symbol_list,
factor=task_str_kpt.factor,
aexx=opts["aexx"],
hubbard_u=opts["hubbard_u"],
ldauu=opts["ldauu"],
ldaul=opts["ldaul"],
ldaul_set_name=opts["ldaul_set_name"])
xc_task_settings = XcTaskIncarSettings.from_options()
common_settings = CommonIncarSettings.from_options(
potcar=xc_task_potcar.potcar,
composition=task_str_kpt.structure.composition,
charge=opts["charge"])
incar_settings = \
{**task_settings.settings, **xc_settings.settings,
**xc_task_settings.settings, **common_settings.settings}
# user_incar_settings is the top prioritized.
incar_settings.update(user_incar_settings)
# TODO: tweak the unfavorable combination of the input set.
# e.g., Avoiding ICHARG = 11 is a must for hybrid functional.
return cls(structure=task_str_kpt.structure,
task=task,
xc=xc,
kpoints=task_str_kpt.kpoints,
potcar=xc_task_potcar.potcar,
incar_settings=incar_settings,
files_to_transfer=abs_files_to_transfer,
**opts)