atomate.qchem.firetasks package

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)

Module contents