atomate.qchem.firetasks package¶
Subpackages¶
Submodules¶
atomate.qchem.firetasks.geo_transformations module¶
-
class
atomate.qchem.firetasks.geo_transformations.
RotateTorsion
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes QChem Input files from input sets. A dictionary is passed to WriteInputFromIOSet where parameters are given as keys in the dictionary.
- required_params:
- atom_indexes (list): This should be a list of the pymatgen molecule indexes of the four atoms in torsion angle to be rotated angle (float): This is the desired torsion angle in degrees (the value should be between -180 and 180)
- optional_params:
- molecule (Molecule): Specify a pymatgen molecule to be rotated. A molecule is optional because molecules can be inherited from previous fireworks
-
optional_params
= ['molecule']¶
-
required_params
= ['atom_indexes', 'angle']¶
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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.
- Args:
- 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)