data.omat.vasp.sets

data.omat.vasp.sets#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Classes#

OMat24StaticSet

Create input files for a OMat24 PBE static calculation.

OMat24RelaxSet

Create input files for a OMat24 PBE relaxation calculation.

OMat24AIMDSet

Create input files for a OMat24 PBE static calculation.

Module Contents#

class data.omat.vasp.sets.OMat24StaticSet#

Bases: pymatgen.io.vasp.sets.VaspInputSet

Create input files for a OMat24 PBE static calculation. The default POTCAR versions used are PBE_54

Parameters:

  • structure (Structure) – The Structure to create inputs for. If None, the input set is initialized without a Structure but one must be set separately before the inputs are generated.

  • **kwargs – Keywords supported by VaspInputSet.

CONFIG#
class data.omat.vasp.sets.OMat24RelaxSet#

Bases: OMat24StaticSet

Create input files for a OMat24 PBE relaxation calculation.

Parameters:

  • structure (Structure) – The Structure to create inputs for. If None, the input set is initialized without a Structure but one must be set separately before the inputs are generated.

  • **kwargs – Keywords supported by VaspInputSet.

property incar_updates: dict[str, str | int]#

Updates to the INCAR config for this calculation type.

class data.omat.vasp.sets.OMat24AIMDSet#

Bases: pymatgen.io.vasp.sets.VaspInputSet

Create input files for a OMat24 PBE static calculation. The default POTCAR versions used are PBE_54

Parameters:

  • structure (Structure) – The Structure to create inputs for. If None, the input set is initialized without a Structure but one must be set separately before the inputs are generated.

  • **kwargs – Keywords supported by VaspInputSet.

start_temperature: float = 1000#
end_temperature: float = 1000#
ensemble: Literal['nvt', 'npt'] = 'nvt'#
thermostat: Literal['nose', 'langevin'] = 'nose'#
steps: int = 100#
time_step: float = 2.0#
pressure: float | None = None#
property incar_updates: dict[str, Any]#

Updates to the INCAR config for this calculation type.

property kpoints_updates: pymatgen.io.vasp.Kpoints#

Updates to the kpoints configuration for this calculation type.

Contents