pytopomat.workflows.firetasks

Firetasks for FWs.

Classes

IRVSPToDb(*args, **kwargs)	Stores data from outir.txt that is output by irvsp.
InvariantsToDB(*args, **kwargs)	Store Z2 and Chern nums on TRIM surfaces from Z2P output.
RunIRVSP(*args, **kwargs)	Execute IRVSP in current directory.
RunVasp2Trace(*args, **kwargs)	Execute vasp2trace in current directory.
RunVasp2TraceMagnetic(*args, **kwargs)	Execute vasp2trace in current directory with spin-polarized calculation.
RunZ2Pack(*args, **kwargs)	Call Z2Pack.
SetUpZ2Pack(*args, **kwargs)	Set up input files for a z2pack run.
Vasp2TraceToDb(*args, **kwargs)	Stores data from traces.txt that is output by vasp2trace.
WriteWannier90Win(*args, **kwargs)	Write the wannier90.win input file for Z2Pack.
Z2PackToDb(*args, **kwargs)	Stores data from running Z2Pack.

class pytopomat.workflows.firetasks.RunIrrep(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Execute irrep in current directory.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.RunIRVSP(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Execute IRVSP in current directory.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.StandardizeCell(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Standardize primitive cell with spglib and symprec=1e-2.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.IrrepToDb(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Stores data from outir.txt that is output by irrep.

required_params:

irrep_out (IrrepOutput): output from irrep calculation. wf_uuid (str): unique wf id

optional_params:

db_file (str): path to the db file additional_fields (dict): dict of additional fields to add

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.IRVSPToDb(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Stores data from outir.txt that is output by irvsp.

required_params:

irvsp_out (IRVSPOutput): output from IRVSP calculation. wf_uuid (str): unique wf id

optional_params:

db_file (str): path to the db file additional_fields (dict): dict of additional fields to add

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.Vasp2TraceToDb(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Stores data from traces.txt that is output by vasp2trace.

optional_params:

db_file (str): path to the db file

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.RunVasp2Trace(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Execute vasp2trace in current directory.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.RunVasp2TraceMagnetic(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Execute vasp2trace in current directory with spin-polarized calculation.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.SetUpZ2Pack(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Set up input files for a z2pack run.

required_params:

ncl_magmoms (str): 3*natoms long array of x,y,z magmoms for each ion.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.RunZ2Pack(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Call Z2Pack.

required_params:

surface (str): TRIM surface, e.g. k_x = 0 or k_x = 1/2.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.Z2PackToDb(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Stores data from running Z2Pack.

optional_params:

db_file (str): path to the db file

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.WriteWannier90Win(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Write the wannier90.win input file for Z2Pack.

required_params:

wf_uuid (str): Unique identifier db_file (str): path to the db file

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)

class pytopomat.workflows.firetasks.InvariantsToDB(*args, **kwargs)

Bases: fireworks.core.firework.FiretaskBase

Store Z2 and Chern nums on TRIM surfaces from Z2P output.

required_params:

wf_uuid (str): Unique wf identifier. symmetry_reduction (bool): Set to False to disable symmetry reduction

and include all 6 BZ surfaces (for magnetic systems).

equiv_planes (dict): of the form {kx_0’: [‘ky_0’, ‘kz_0’]}.

run_task(fw_spec)

This method gets called when the Firetask is run. It can take in a Firework spec, perform some task using that data, and then return an output in the form of a FWAction.

Parameters

fw_spec (dict) – A Firework spec. This comes from the master spec. In addition, this spec contains a special “_fw_env” key that contains the env settings of the FWorker calling this method. This provides for abstracting out certain commands or settings. For example, “foo” may be named “foo1” in resource 1 and “foo2” in resource 2. The FWorker env can specify { “foo”: “foo1”}, which maps an abstract variable “foo” to the relevant “foo1” or “foo2”. You can then write a task that uses fw_spec[“_fw_env”][“foo”] that will work across all these multiple resources.

Returns

(FWAction)