PCMSettings

class openff.qcsubmit.common_structures.PCMSettings(*, units, codata=2010, cavity_Type='GePol', cavity_Area=0.3, cavity_Scaling=True, cavity_RadiiSet='Bondi', cavity_MinRadius=100, cavity_Mode='Implicit', medium_SolverType='IEFPCM', medium_Nonequilibrium=False, medium_Solvent, medium_MatrixSymm=True, medium_Correction=0.0, medium_DiagonalScaling=1.07, medium_ProbeRadius=1.0)[source]

A class to handle PCM settings which can be used with PSi4.

Parameters:

  • units (str) –

  • codata (int) –

  • cavity_Type (str) –

  • cavity_Area (float) –

  • cavity_Scaling (bool) –

  • cavity_RadiiSet (str) –

  • cavity_MinRadius (float) –

  • cavity_Mode (str) –

  • medium_SolverType (str) –

  • medium_Nonequilibrium (bool) –

  • medium_Solvent (str) –

  • medium_MatrixSymm (bool) –

  • medium_Correction (float) –

  • medium_DiagonalScaling (float) –

  • medium_ProbeRadius (float) –

__init__(**kwargs)[source]

Fully validate the model making sure options are compatible and convert any defaults to the give unit system.

Methods

__init__(**kwargs)

Fully validate the model making sure options are compatible and convert any defaults to the give unit system.

add_keywords(keyword_data)

Add the keywords of this solvent model to the keyword data dict.

construct([_fields_set])

Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.

copy(*[, include, exclude, update, deep])

Duplicate a model, optionally choose which fields to include, exclude and change.

dict(*[, include, exclude, by_alias, ...])

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

from_orm(obj)

json(*[, include, exclude, by_alias, ...])

Generate a JSON representation of the model, include and exclude arguments as per dict().

parse_file(path, *[, content_type, ...])

parse_obj(obj)

parse_raw(b, *[, content_type, encoding, ...])

schema([by_alias, ref_template])

schema_json(*[, by_alias, ref_template])

to_string()

Generate the formated PCM settings string which can be ingested by psi4 via the qcschema interface.

update_forward_refs(**localns)

Try to update ForwardRefs on fields based on this Model, globalns and localns.

validate(value)

Attributes

units

codata

cavity_Type

cavity_Area

cavity_Scaling

cavity_RadiiSet

cavity_MinRadius

cavity_Mode

medium_SolverType

medium_Nonequilibrium

medium_Solvent

medium_MatrixSymm

medium_Correction

medium_DiagonalScaling

medium_ProbeRadius

to_string()[source]

Generate the formated PCM settings string which can be ingested by psi4 via the qcschema interface.

Return type:

str

add_keywords(keyword_data)[source]

Add the keywords of this solvent model to the keyword data dict.

Parameters:

keyword_data (dict) –

Return type:

dict