pytopomat.workflows.core
Wflows using irvsp, vasp2trace, and Z2Pack.
Functions
wf_irvsp(structure[, magnetic, soc, v2t, c])
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Fireworks workflow for running an irvsp calculation. |
wf_vasp2trace_magnetic(structure[, c])
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Fireworks workflow for running a vasp2trace calculation on a magnetic material. |
wf_vasp2trace_nonmagnetic(structure[, c])
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Fireworks workflow for running a vasp2trace calculation on a nonmagnetic material. |
Classes
Z2PackWF(structure[, symmetry_reduction, …])
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Fireworks workflow for running Z2Pack to compute Z2 invariants and Chern numbers. |
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pytopomat.workflows.core.wf_irrep(structure, magnetic=False, soc=False, c=None)[source]
Fireworks workflow for running an irrep calculation.
- Parameters
structure (Structure) – Pymatgen structure object
magnetic (bool) – Whether the calculation is on a magnetic structure
soc (bool) – Spin-orbit coupling included
- Returns
Workflow
-
pytopomat.workflows.core.wf_irvsp(structure, magnetic=False, soc=False, v2t=False, c=None)[source]
Fireworks workflow for running an irvsp calculation.
Optionally performs a vasp2trace calculation.
- Parameters
structure (Structure) – Pymatgen structure object
magnetic (bool) – Whether the calculation is on a magnetic structure
soc (bool) – Spin-orbit coupling included
v2t (bool) – Do a vasp2trace calculation in addition to irvsp.
- Returns
Workflow
-
pytopomat.workflows.core.wf_vasp2trace_nonmagnetic(structure, c=None)[source]
Fireworks workflow for running a vasp2trace calculation on a nonmagnetic material.
- Parameters
structure (Structure) – Pymatgen structure object
- Returns
Workflow
-
pytopomat.workflows.core.wf_vasp2trace_magnetic(structure, c=None)[source]
Fireworks workflow for running a vasp2trace calculation
on a magnetic material.
- Parameters
structure (Structure) – Pymatgen structure object with
magmom site property.
- Returns
Workflow
