atomate.qchem.firetasks package¶
Subpackages¶
Submodules¶
atomate.qchem.firetasks.write_inputs module¶
-
class
atomate.qchem.firetasks.write_inputs.
WriteInput
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes QChem input file from QCInput object.
- required_params:
- qc_input (QCInput): QCInput object
-
required_params
= ['qc_input']¶
-
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)
-
class
atomate.qchem.firetasks.write_inputs.
WriteInputFromIOSet
(*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:
- molecule (Molecule): molecule qc_input_set (QChemDictSet or str): Either a QChemDictSet object or a string name for the QChem input set (e.g., “OptSet”).
- optional_params:
- qchem_input_params (dict): When using a string name for QChem input set, use this as a dict to specify kwargs for instantiating the input set parameters. For example, if you want to change the DFT_rung, you should provide: {“DFT_rung”: …}. This setting is ignored if you provide the full object representation of a QChemDictSet rather than a String.
-
optional_params
= ['qchem_input_params']¶
-
required_params
= ['molecule', 'qchem_input_set']¶
-
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)