pytopomat.workflows.fireworks

FWs for wflows.

Classes

InvariantFW([parents, structure, …])

Process Z2Pack outputs, e.g.

IrvspFW([parents, structure, name, wf_uuid, …])

Run IRVSP and parse the output data.

Vasp2TraceFW([parents, structure, name, …])

Run Vasp2Trace and parse the output data.

Vasp2TraceMagneticFW([parents, structure, …])

Run Vasp2Trace on a spin-polarized calculation and parse the output data.

Z2PackFW([parents, structure, surface, …])

Run Z2Pack and parse the output data.
class pytopomat.workflows.fireworks.IrrepFW(parents=None, structure=None, name='irrep', wf_uuid=None, db_file=None, prev_calc_dir=None, irrep_out=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Run irrep and parse the output data. Assumes you have a previous FW with the calc_locs passed into the current FW.

Parameters

  • structure (Structure) –

    • only used for setting name of FW

  • name (str) – name of this FW

  • wf_uuid (str) – unique wf id

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.IrvspFW(parents=None, structure=None, name='irvsp', wf_uuid=None, db_file=None, prev_calc_dir=None, irvsp_out=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Run IRVSP and parse the output data. Assumes you have a previous FW with the calc_locs passed into the current FW.

Parameters

  • structure (Structure) –

    • only used for setting name of FW

  • name (str) – name of this FW

  • wf_uuid (str) – unique wf id

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.StandardizeFW(parents=None, structure=None, name='standardize', db_file=None, prev_calc_dir=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Standardize the structure with spglib. Output is the primitive standard.

Parameters

  • structure (Structure) – pmg structure.

  • name (str) – name of this FW

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.Vasp2TraceFW(parents=None, structure=None, name='vasp2trace', db_file=None, prev_calc_dir=None, vasp2trace_out=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Run Vasp2Trace and parse the output data. Assumes you have a previous FW with the calc_locs passed into the current FW.

Parameters

  • structure (Structure) –

    • only used for setting name of FW

  • name (str) – name of this FW

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.Vasp2TraceMagneticFW(parents=None, structure=None, name='vasp2trace', db_file=None, prev_calc_dir=None, vasp2trace_out=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Run Vasp2Trace on a spin-polarized calculation and parse the output data. Assumes you have a previous FW with the calc_locs passed into the current FW.

Parameters

  • structure (Structure) –

    • only used for setting name of FW

  • name (str) – name of this FW

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.Z2PackFW(parents=None, structure=None, surface=None, uuid=None, name='z2pack', db_file=None, prev_calc_dir=None, z2pack_out=None, vasp_cmd=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Run Z2Pack and parse the output data. Assumes you have a previous FW with the calc_locs passed into the current FW.

Parameters

  • structure (Structure) – Structure object.

  • surface (str) – Like “kx_0”, “kx_1”, “ky_0”, etc. that indicates TRIM surface in BZ.

  • uuid (str) – Unique wf identifier.

  • name (str) – name of this FW

  • db_file (str) – path to the db file

  • parents (Firework) – Parents of this particular Firework. FW or list of FWS.

  • prev_calc_dir (str) – Path to a previous calculation to copy from

  • **kwargs – Other kwargs that are passed to Firework.__init__.

class pytopomat.workflows.fireworks.InvariantFW(parents=None, structure=None, symmetry_reduction=None, equiv_planes=None, uuid=None, name='invariant', db_file=None, **kwargs)[source]

Bases: fireworks.core.firework.Firework

Process Z2Pack outputs, e.g. calculate Z2=(v0; v1, v2, v3).

Parameters

  • parents (Firework) – Parent FWs.

  • structure (Structure) – Structure object.

  • symmetry_reduction (bool) – Set to False to disable symmetry reduction and

  • all 6 BZ surfaces (include) –

  • equiv_planes (list) – Like “kx_0”, “kx_1”, “ky_0”, etc. that indicates TRIM surface in BZ.

  • uuid (str) – Unique wf identifier.

  • name (str) – name of this FW

  • db_file (str) – path to the db file

  • parents – Parents of this particular Firework. FW or list of FWS.

  • **kwargs – Other kwargs that are passed to Firework.__init__.