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])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: