matmethods.vasp.workflows.presets package¶
Submodules¶
matmethods.vasp.workflows.presets.core module¶
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matmethods.vasp.workflows.presets.core.wf_bandstructure(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_bandstructure_plus_boltztrap(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_bandstructure_plus_hse(structure, gap_only=True, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_bulk_modulus(structure, c=None)¶ Bulk modulus workflow from the given structure and config dict.
- Args:
- structure (Structure): input structure c (dict): workflow config dict
- Returns:
- Workflow
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matmethods.vasp.workflows.presets.core.wf_dielectric_constant(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_elastic_constant(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_gibbs_free_energy(structure, c=None)¶ Gibbs free energy workflow from the given structure and config dict.
- Args:
- structure (Structure): input structure c (dict): workflow config dict
- Returns:
- Workflow
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matmethods.vasp.workflows.presets.core.wf_piezoelectric_constant(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_raman_spectra(structure, c=None)¶ Raman spectra workflow from the given structure and config dict
- Args:
- structure (Structure): input structure c (dict): workflow config dict
- Returns:
- Workflow
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matmethods.vasp.workflows.presets.core.wf_static(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_structure_optimization(structure, c=None)¶
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matmethods.vasp.workflows.presets.core.wf_thermal_expansion(structure, c=None)¶ Thermal expansion coefficient workflow from the given structure and config dict.
- Args:
- structure (Structure): input structure c (dict): workflow config dict
- Returns:
- Workflow