Skip to content

_base

Core recipes for VASP.

run_and_summarize 

run_and_summarize(
    atoms: Atoms,
    preset: str | None = None,
    calc_defaults: dict[str, Any] | None = None,
    calc_swaps: dict[str, Any] | None = None,
    report_mp_corrections: bool = False,
    additional_fields: dict[str, Any] | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
) -> VaspSchema

Base job function for VASP recipes.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • preset (str | None, default: None ) –

    Preset to use from quacc.calculators.vasp.presets.

  • calc_defaults (dict[str, Any] | None, default: None ) –

    Default parameters for the recipe.

  • calc_swaps (dict[str, Any] | None, default: None ) –

    Dictionary of custom kwargs for the Vasp calculator. Set a value to None to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.

  • report_mp_corrections (bool, default: False ) –

    Whether to report the Materials Project corrections in the results.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to supply to the summarizer.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

Returns:

Source code in quacc/recipes/vasp/_base.py 
22
23
24
25
26
27
28
29
30
31
32
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
def run_and_summarize(
    atoms: Atoms,
    preset: str | None = None,
    calc_defaults: dict[str, Any] | None = None,
    calc_swaps: dict[str, Any] | None = None,
    report_mp_corrections: bool = False,
    additional_fields: dict[str, Any] | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
) -> VaspSchema:
    """
    Base job function for VASP recipes.

    Parameters
    ----------
    atoms
        Atoms object
    preset
        Preset to use from `quacc.calculators.vasp.presets`.
    calc_defaults
        Default parameters for the recipe.
    calc_swaps
        Dictionary of custom kwargs for the Vasp calculator. Set a value to
        `None` to remove a pre-existing key entirely. For a list of available
        keys, refer to [quacc.calculators.vasp.vasp.Vasp][].
    report_mp_corrections
        Whether to report the Materials Project corrections in the results.
    additional_fields
        Additional fields to supply to the summarizer.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.

    Returns
    -------
    VaspSchema
        Dictionary of results
    """
    calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)

    atoms.calc = Vasp(atoms, preset=preset, **calc_flags)
    final_atoms = run_calc(atoms, copy_files=copy_files)

    return vasp_summarize_run(
        final_atoms,
        report_mp_corrections=report_mp_corrections,
        additional_fields=additional_fields,
    )

run_and_summarize_opt 

run_and_summarize_opt(
    atoms: Atoms,
    preset: str | None = None,
    calc_defaults: dict[str, Any] | None = None,
    calc_swaps: dict[str, Any] | None = None,
    opt_defaults: dict[str, Any] | None = None,
    opt_params: OptParams | None = None,
    report_mp_corrections: bool = False,
    additional_fields: dict[str, Any] | None = None,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
) -> VaspASEOptSchema

Base job function for VASP recipes with ASE optimizers.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • preset (str | None, default: None ) –

    Preset to use from quacc.calculators.vasp.presets.

  • calc_defaults (dict[str, Any] | None, default: None ) –

    Default parameters for the recipe.

  • calc_swaps (dict[str, Any] | None, default: None ) –

    Dictionary of custom kwargs for the Vasp calculator. Set a value to None to remove a pre-existing key entirely. For a list of available keys, refer to quacc.calculators.vasp.vasp.Vasp.

  • opt_defaults (dict[str, Any] | None, default: None ) –

    Default arguments for the ASE optimizer.

  • opt_params (OptParams | None, default: None ) –

    Dictionary of custom kwargs for quacc.runners.ase.run_opt

  • report_mp_corrections (bool, default: False ) –

    Whether to report the Materials Project corrections in the results.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to supply to the summarizer.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

Returns:

Source code in quacc/recipes/vasp/_base.py 
 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
def run_and_summarize_opt(
    atoms: Atoms,
    preset: str | None = None,
    calc_defaults: dict[str, Any] | None = None,
    calc_swaps: dict[str, Any] | None = None,
    opt_defaults: dict[str, Any] | None = None,
    opt_params: OptParams | None = None,
    report_mp_corrections: bool = False,
    additional_fields: dict[str, Any] | None = None,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
) -> VaspASEOptSchema:
    """
    Base job function for VASP recipes with ASE optimizers.

    Parameters
    ----------
    atoms
        Atoms object
    preset
        Preset to use from `quacc.calculators.vasp.presets`.
    calc_defaults
        Default parameters for the recipe.
    calc_swaps
        Dictionary of custom kwargs for the Vasp calculator. Set a value to
        `None` to remove a pre-existing key entirely. For a list of available
        keys, refer to [quacc.calculators.vasp.vasp.Vasp][].
    opt_defaults
        Default arguments for the ASE optimizer.
    opt_params
        Dictionary of custom kwargs for [quacc.runners.ase.run_opt][]
    report_mp_corrections
        Whether to report the Materials Project corrections in the results.
    additional_fields
        Additional fields to supply to the summarizer.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.

    Returns
    -------
    VaspASEOptSchema
        Dictionary of results
    """
    calc_flags = recursive_dict_merge(calc_defaults, calc_swaps)
    opt_flags = recursive_dict_merge(opt_defaults, opt_params)

    atoms.calc = Vasp(atoms, preset=preset, **calc_flags)
    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)

    return summarize_vasp_opt_run(
        dyn,
        report_mp_corrections=report_mp_corrections,
        additional_fields=additional_fields,
    )