GeometricProcedure

class openff.qcsubmit.procedures.GeometricProcedure(*, program='geometric', coordsys='dlc', enforce=0.0, epsilon=1e-05, reset=True, qccnv=False, molcnv=False, check=0, trust=0.1, tmax=0.3, maxiter=300, convergence_set='GAU', constraints={})[source]

This is a settings class controlling the various runtime options that can be used when running geometric.

Note

The coordinate systems supported by geometric are:

  • cart Cartesian

  • prim Primitive a.k.a redundant

  • dlc Delocalised Internal Coordinates

  • hdlc Hybrid Delocalised Internal Coordinates

  • tric Translation-Rotation-Internal Coordinates, this is the default default

Important

Geometric currently accepts the following convergence criteria sets:

Set

Set Name

Energy

GRMS

GMAX

DRMS

DMAX

GAU

Gaussian default

1e-6

3e-4

4.5e-4

1.2e-3

1.8e-3

NWCHEM_LOOSE

NW-Chem loose

1e-6

3e-3

4.5e-3

3.6e-3

5.4e-3

GAU_LOOSE

Gaussian loose

1e-6

1.7e-3

2.5e-3

6.7e-3

1e-2

TURBOMOLE

Turbomole default

1e-6

5e-4

1e-3

5.0e-4

1e-3

INTERFRAG_TIGHT

Interfrag tight

1e-6

1e-5

1.5e-5

4.0e-4

6.0e-4

GAU_TIGHT

Gaussian tight

1e-6

1e-5

1.5e-5

4e-5

6e-5

GAU_VERYTIGHT

Gaussian very tight

1e-6

1e-6

2e-6

4e-6

6e-6

Parameters
  • program (Literal['geometric']) –

  • coordsys (Literal['tric', 'prim', 'dlc', 'hdlc', 'cart']) –

  • enforce (float) –

  • epsilon (float) –

  • reset (bool) –

  • qccnv (bool) –

  • molcnv (bool) –

  • check (int) –

  • trust (float) –

  • tmax (float) –

  • maxiter (int) –

  • convergence_set (Literal['GAU', 'NWCHEM_LOOSE', 'GAU_LOOSE', 'TURBOMOLE', 'INTERFRAG_TIGHT', 'GAU_TIGHT', 'GAU_VERYTIGHT']) –

  • constraints (Dict) –

Return type

None

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

Parameters

data (Any) –

Return type

None

Methods

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

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_opt_spec(optimization_specification)

Create a geometric procedure from an Optimization spec.

from_orm(obj)

get_optimzation_keywords()

Create the optimization specification to be used in qcarchive.

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])

update_forward_refs(**localns)

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

validate(value)

Attributes

program

coordsys

enforce

epsilon

reset

qccnv

molcnv

check

trust

tmax

maxiter

convergence_set

constraints

get_optimzation_keywords()[source]

Create the optimization specification to be used in qcarchive.

Returns

A dictionary representation of the optimization specification.

Return type

Dict[str, Any]

classmethod from_opt_spec(optimization_specification)[source]

Create a geometric procedure from an Optimization spec.

Parameters

optimization_specification (qcportal.optimization.record_models.OptimizationSpecification) –

Return type

openff.qcsubmit.procedures.GeometricProcedure