Skip to content

params

Parameter-related utilities for the Vasp calculator.

has_atomate2 module-attribute 

has_atomate2 = find_spec('atomate2')

logger module-attribute 

logger = getLogger(__name__)

MPtoASEConverter 

MPtoASEConverter(
    atoms: Atoms | None = None,
    prev_dir: SourceDirectory | None = None,
)

Convert an MP-formatted input set to an ASE-formatted input set.

Parameters:

  • atoms (Atoms | None, default: None ) –

    The ASE atoms object.

  • prev_dir (SourceDirectory | None, default: None ) –

    The previous directory.

Returns:

  • None –
Source code in quacc/calculators/vasp/params.py 
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
def __init__(
    self, atoms: Atoms | None = None, prev_dir: SourceDirectory | None = None
) -> None:
    """
    Initialize the converter.

    Parameters
    ----------
    atoms
        The ASE atoms object.
    prev_dir
        The previous directory.

    Returns
    -------
    None
    """
    if atoms is None and prev_dir is None:
        raise ValueError("Either atoms or prev_dir must be provided.")
    self.atoms = atoms
    self.prev_dir = prev_dir
    self.structure = AseAtomsAdaptor.get_structure(atoms)

atoms instance-attribute 

atoms = atoms

prev_dir instance-attribute 

prev_dir = prev_dir

structure instance-attribute 

structure = get_structure(atoms)

convert_dict_set 

convert_dict_set(dict_set: DictSet) -> dict

Convert a Pymatgen DictSet to a dictionary of ASE VASP parameters.

Parameters:

  • dict_set (DictSet) –

    The pymatgen DictSet.

Returns:

  • dict –

    The ASE VASP parameters.

Source code in quacc/calculators/vasp/params.py 
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
def convert_dict_set(self, dict_set: DictSet) -> dict:
    """
    Convert a Pymatgen DictSet to a dictionary of ASE VASP parameters.

    Parameters
    ----------
    dict_set
        The pymatgen DictSet.

    Returns
    -------
    dict
        The ASE VASP parameters.
    """
    input_set = dict_set(sort_structure=False)
    vasp_input = input_set.get_input_set(
        structure=self.structure, potcar_spec=True, prev_dir=self.prev_dir
    )
    self.incar_dict = vasp_input["INCAR"]
    self.pmg_kpts = vasp_input.get("KPOINTS")
    self.potcar_symbols = vasp_input["POTCAR"]
    self.potcar_functional = input_set.potcar_functional
    self.poscar = vasp_input["POSCAR"]
    return self._convert()

convert_vasp_maker 

convert_vasp_maker(VaspMaker: BaseVaspMaker) -> dict

Convert an atomate2 VaspMaker to a dictionary of ASE VASP parameters.

Parameters:

  • VaspMaker (BaseVaspMaker) –

    The atomate2 VaspMaker.

Returns:

  • dict –

    The ASE VASP parameters.

Source code in quacc/calculators/vasp/params.py 
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
@requires(has_atomate2, "atomate2 is not installed.")
def convert_vasp_maker(self, VaspMaker: BaseVaspMaker) -> dict:
    """
    Convert an atomate2 VaspMaker to a dictionary of ASE VASP parameters.

    Parameters
    ----------
    VaspMaker
        The atomate2 VaspMaker.

    Returns
    -------
    dict
        The ASE VASP parameters.
    """
    input_set_generator = VaspMaker().input_set_generator
    assert hasattr(input_set_generator, "sort_structure")
    input_set_generator.sort_structure = False
    input_set = input_set_generator.get_input_set(
        structure=self.structure, potcar_spec=True, prev_dir=self.prev_dir
    )
    self.incar_dict = input_set.incar
    self.pmg_kpts = input_set.kpoints
    self.potcar_symbols = input_set.potcar
    self.potcar_functional = input_set_generator.potcar_functional
    self.poscar = input_set.poscar
    return self._convert()

get_param_swaps 

get_param_swaps(
    user_calc_params: dict[str, Any],
    pmg_kpts: dict[
        Literal["line_density", "kppvol", "kppa"], float
    ],
    input_atoms: Atoms,
    incar_copilot: Literal["off", "on", "aggressive"],
) -> dict[str, Any]

Swaps out bad INCAR flags.

Parameters:

  • user_calc_params (dict[str, Any]) –

    The user-provided calculator parameters.

  • pmg_kpts (dict[Literal['line_density', 'kppvol', 'kppa'], float]) –

    The pmg_kpts kwarg.

  • input_atoms (Atoms) –

    The input atoms.

  • incar_copilot (Literal['off', 'on', 'aggressive']) –

    INCAR copilot mode. See quacc.calculators.vasp.vasp.Vasp for more info.

Returns:

  • dict –

    The updated user-provided calculator parameters.

Source code in quacc/calculators/vasp/params.py 
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
def get_param_swaps(
    user_calc_params: dict[str, Any],
    pmg_kpts: dict[Literal["line_density", "kppvol", "kppa"], float],
    input_atoms: Atoms,
    incar_copilot: Literal["off", "on", "aggressive"],
) -> dict[str, Any]:
    """
    Swaps out bad INCAR flags.

    Parameters
    ----------
    user_calc_params
        The user-provided calculator parameters.
    pmg_kpts
        The pmg_kpts kwarg.
    input_atoms
        The input atoms.
    incar_copilot
        INCAR copilot mode. See `quacc.calculators.vasp.vasp.Vasp` for more info.

    Returns
    -------
    dict
        The updated user-provided calculator parameters.
    """
    is_metal = check_is_metal(input_atoms)
    calc = Vasp_(**user_calc_params)
    max_Z = input_atoms.get_atomic_numbers().max()

    if (
        not calc.int_params["lmaxmix"] or calc.int_params["lmaxmix"] < 6
    ) and max_Z > 56:
        logger.info("Copilot: Recommending LMAXMIX = 6 because you have f electrons.")
        calc.set(lmaxmix=6)
    elif (
        not calc.int_params["lmaxmix"] or calc.int_params["lmaxmix"] < 4
    ) and max_Z > 20:
        logger.info("Copilot: Recommending LMAXMIX = 4 because you have d electrons.")
        calc.set(lmaxmix=4)

    if (
        calc.bool_params["luse_vdw"]
        or calc.bool_params["lhfcalc"]
        or calc.bool_params["ldau"]
        or calc.dict_params["ldau_luj"]
        or calc.string_params["metagga"]
    ) and not calc.bool_params["lasph"]:
        logger.info(
            "Copilot: Recommending LASPH = True because you have a +U, vdW, meta-GGA, or hybrid calculation."
        )
        calc.set(lasph=True)

    if calc.string_params["metagga"] and (
        not calc.string_params["algo"] or calc.string_params["algo"].lower() != "all"
    ):
        logger.info(
            "Copilot: Recommending ALGO = All because you have a meta-GGA calculation."
        )
        calc.set(algo="all")

    if calc.bool_params["lhfcalc"] and (
        not calc.string_params["algo"]
        or calc.string_params["algo"].lower() not in ["all", "damped", "normal"]
    ):
        logger.info(
            "Copilot: Recommending ALGO = Normal because you have a hybrid calculation."
        )
        calc.set(algo="normal")

    if (
        is_metal
        and (calc.int_params["ismear"] and calc.int_params["ismear"] < 0)
        and (calc.int_params["nsw"] and calc.int_params["nsw"] > 0)
    ):
        logger.info(
            "Copilot: Recommending ISMEAR = 1 and SIGMA = 0.1 because you are likely relaxing a metal."
        )
        calc.set(ismear=1, sigma=0.1)

    if (
        calc.int_params["ismear"] != -5
        and calc.int_params["nsw"] in (None, 0)
        and (
            np.prod(calc.kpts) >= 4
            or (calc.float_params["kspacing"] and calc.float_params["kspacing"] <= 0.5)
        )
    ):
        logger.info(
            "Copilot: Recommending ISMEAR = -5 because you have a static calculation."
        )
        calc.set(ismear=-5)

    if (
        calc.int_params["ismear"] == -5
        and np.prod(calc.kpts) < 4
        and calc.float_params["kspacing"] is None
    ):
        logger.info(
            "Copilot: Recommending ISMEAR = 0 because you don't have enough k-points for ISMEAR = -5."
        )
        calc.set(ismear=0)

    if (
        calc.float_params["kspacing"]
        and calc.float_params["kspacing"] > 0.5
        and calc.int_params["ismear"] == -5
    ):
        logger.info(
            "Copilot: Recocmmending ISMEAR = 0 because KSPACING is likely too large for ISMEAR = -5."
        )
        calc.set(ismear=0)

    if pmg_kpts and pmg_kpts.get("line_density") and calc.int_params["ismear"] != 0:
        logger.info(
            "Copilot: Recommending ISMEAR = 0 and SIGMA = 0.01 because you are doing a line mode calculation."
        )
        calc.set(ismear=0, sigma=0.01)

    if calc.int_params["ismear"] == 0 and (
        not calc.float_params["sigma"] or calc.float_params["sigma"] > 0.05
    ):
        logger.info(
            "Copilot: Recommending SIGMA = 0.05 because ISMEAR = 0 was requested with SIGMA > 0.05."
        )
        calc.set(sigma=0.05)

    if (
        calc.int_params["nsw"]
        and calc.int_params["nsw"] > 0
        and calc.bool_params["laechg"]
    ):
        logger.info(
            "Copilot: Recommending LAECHG = False because you have NSW > 0. LAECHG is not compatible with NSW > 0."
        )
        calc.set(laechg=False)

    if calc.int_params["ldauprint"] in (None, 0) and (
        calc.bool_params["ldau"] or calc.dict_params["ldau_luj"]
    ):
        logger.info("Copilot: Recommending LDAUPRINT = 1 because LDAU = True.")
        calc.set(ldauprint=1)

    if calc.special_params["lreal"] and len(input_atoms) < 30:
        logger.info(
            "Copilot: Recommending LREAL = False because you have a small system (< 30 atoms/cell)."
        )
        calc.set(lreal=False)

    if not calc.int_params["lorbit"] and (
        calc.int_params["ispin"] == 2
        or np.any(input_atoms.get_initial_magnetic_moments() != 0)
    ):
        logger.info(
            "Copilot: Recommending LORBIT = 11 because you have a spin-polarized calculation."
        )
        calc.set(lorbit=11)

    if (
        (calc.int_params["ncore"] and calc.int_params["ncore"] > 1)
        or (calc.int_params["npar"] and calc.int_params["npar"] > 1)
    ) and (
        calc.bool_params["lhfcalc"] is True
        or calc.bool_params["lrpa"] is True
        or calc.bool_params["lepsilon"] is True
        or calc.int_params["ibrion"] in [5, 6, 7, 8]
    ):
        logger.info(
            "Copilot: Recommending NCORE = 1 because NCORE/NPAR is not compatible with this job type."
        )
        calc.set(ncore=1, npar=None)

    if (
        calc.int_params["kpar"]
        and calc.int_params["kpar"] > np.prod(calc.kpts)
        and calc.float_params["kspacing"] is None
    ):
        logger.info(
            "Copilot: Recommending KPAR = 1 because you have too few k-points to parallelize."
        )
        calc.set(kpar=1)

    if calc.bool_params["lhfcalc"] is True and calc.int_params["isym"] in (1, 2):
        logger.info(
            "Copilot: Recommending ISYM = 3 because you are running a hybrid calculation."
        )
        calc.set(isym=3)

    if calc.bool_params["lsorbit"]:
        logger.info(
            "Copilot: Recommending ISYM = -1 because you are running an SOC calculation."
        )
        calc.set(isym=-1)

    if (
        (calc.int_params["ncore"] and calc.int_params["ncore"] > 1)
        or (calc.int_params["npar"] and calc.int_params["npar"] > 1)
    ) and (calc.bool_params["lelf"] is True):
        logger.info(
            "Copilot: Recommending NPAR = 1 because NCORE/NPAR is not compatible with this job type."
        )
        calc.set(npar=1, ncore=None)

    if not calc.string_params["efermi"]:
        logger.info(
            "Copilot: Recommending EFERMI = MIDGAP per the VASP manual (available in VASP 6.4+)."
        )
        calc.set(efermi="midgap")

    return (
        calc.parameters
        if incar_copilot == "aggressive"
        else (
            calc.parameters | user_calc_params
            if incar_copilot == "on"
            else user_calc_params
        )
    )

normalize_params 

normalize_params(
    user_calc_params: dict[str, Any]
) -> dict[str, Any]

Normalizes the user-provided calculator parameters.

Parameters:

  • user_calc_params (dict[str, Any]) –

    The user-provided calculator parameters.

Returns:

  • dict –

    The updated user-provided calculator parameters.

Source code in quacc/calculators/vasp/params.py 
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
def normalize_params(user_calc_params: dict[str, Any]) -> dict[str, Any]:
    """
    Normalizes the user-provided calculator parameters.

    Parameters
    ----------
    user_calc_params
        The user-provided calculator parameters.

    Returns
    -------
    dict
        The updated user-provided calculator parameters.
    """
    for k, v in user_calc_params.items():
        if isinstance(v, str):
            user_calc_params[k] = v.lower()
    return user_calc_params

remove_unused_flags 

remove_unused_flags(
    user_calc_params: dict[str, Any]
) -> dict[str, Any]

Removes unused flags in the INCAR, like EDIFFG if you are doing NSW = 0.

Parameters:

  • user_calc_params (dict[str, Any]) –

    The updated user-provided calculator parameters.

Returns:

  • dict –

    The updated user-provided calculator parameters.

Source code in quacc/calculators/vasp/params.py 
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
def remove_unused_flags(user_calc_params: dict[str, Any]) -> dict[str, Any]:
    """
    Removes unused flags in the INCAR, like EDIFFG if you are doing NSW = 0.

    Parameters
    ----------
    user_calc_params
        The updated user-provided calculator parameters.

    Returns
    -------
    dict
        The updated user-provided calculator parameters.
    """
    if user_calc_params.get("nsw", 0) == 0:
        # Turn off opt flags if NSW = 0
        opt_flags = ("ediffg", "ibrion", "isif", "potim", "iopt")
        for opt_flag in opt_flags:
            user_calc_params.pop(opt_flag, None)

    if not user_calc_params.get("ldau", False) and not user_calc_params.get("ldau_luj"):
        # Turn off +U flags if +U is not even used
        ldau_flags = (
            "ldau",
            "ldauu",
            "ldauj",
            "ldaul",
            "ldautype",
            "ldauprint",
            "ldau_luj",
        )
        for ldau_flag in ldau_flags:
            user_calc_params.pop(ldau_flag, None)

    # Remove None keys
    none_keys = [k for k, v in user_calc_params.items() if v is None]
    for none_key in none_keys:
        del user_calc_params[none_key]

    return user_calc_params

set_auto_dipole 

set_auto_dipole(
    user_calc_params: dict[str, Any], input_atoms: Atoms
) -> dict[str, Any]

Sets flags related to the auto_dipole kwarg.

Parameters:

  • user_calc_params (dict[str, Any]) –

    The user-provided calculator parameters.

  • input_atoms (Atoms) –

    The input atoms.

Returns:

  • dict –

    The updated user-provided calculator parameters.

Source code in quacc/calculators/vasp/params.py 
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
def set_auto_dipole(
    user_calc_params: dict[str, Any], input_atoms: Atoms
) -> dict[str, Any]:
    """
    Sets flags related to the auto_dipole kwarg.

    Parameters
    ----------
    user_calc_params
        The user-provided calculator parameters.
    input_atoms
        The input atoms.

    Returns
    -------
    dict
        The updated user-provided calculator parameters.
    """
    com = input_atoms.get_center_of_mass(scaled=True)
    if "dipol" not in user_calc_params:
        user_calc_params["dipol"] = com
    if "idipol" not in user_calc_params:
        user_calc_params["idipol"] = 3
    if "ldipol" not in user_calc_params:
        user_calc_params["ldipol"] = True

    return user_calc_params

set_pmg_kpts 

set_pmg_kpts(
    user_calc_params: PmgKpts,
    pmg_kpts: dict[
        Literal["line_density", "kppvol", "kppa"], float
    ],
    input_atoms: Atoms,
) -> dict[str, Any]

Shortcuts for pymatgen k-point generation schemes.

Parameters:

  • user_calc_params (PmgKpts) –

    The user-provided calculator parameters.

  • pmg_kpts (dict[Literal['line_density', 'kppvol', 'kppa'], float]) –

    The pmg_kpts kwarg.

  • input_atoms (Atoms) –

    The input atoms.

Returns:

  • dict –

    The updated user-provided calculator parameters.

Source code in quacc/calculators/vasp/params.py 
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
def set_pmg_kpts(
    user_calc_params: PmgKpts,
    pmg_kpts: dict[Literal["line_density", "kppvol", "kppa"], float],
    input_atoms: Atoms,
) -> dict[str, Any]:
    """
    Shortcuts for pymatgen k-point generation schemes.

    Parameters
    ----------
    user_calc_params
        The user-provided calculator parameters.
    pmg_kpts
        The pmg_kpts kwarg.
    input_atoms
        The input atoms.

    Returns
    -------
    dict
        The updated user-provided calculator parameters.
    """
    kpts, gamma = convert_pmg_kpts(
        pmg_kpts, input_atoms, force_gamma=user_calc_params.get("gamma", False)
    )
    reciprocal = bool(pmg_kpts.get("line_density"))

    user_calc_params["kpts"] = kpts
    if reciprocal and user_calc_params.get("reciprocal") is None:
        user_calc_params["reciprocal"] = reciprocal
    if user_calc_params.get("gamma") is None:
        user_calc_params["gamma"] = gamma

    return user_calc_params