atomate.lammps.firetasks package¶
Submodules¶
atomate.lammps.firetasks.glue_tasks module¶
atomate.lammps.firetasks.parse_outputs module¶
atomate.lammps.firetasks.run_calc module¶
atomate.lammps.firetasks.write_inputs module¶
-
class
atomate.lammps.firetasks.write_inputs.
WriteInputFromForceFieldAndTopology
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
-
optional_params
= ['data_filename', 'user_settings', 'ff_site_property']¶
-
required_params
= ['input_file', 'final_molecule', 'constituent_molecules', 'mols_number', 'box_size', 'forcefield', 'topologies', 'input_filename']¶
-
run_task
(fw_spec)¶
-
-
class
atomate.lammps.firetasks.write_inputs.
WriteInputFromIOSet
(*args, **kwargs)¶ Bases:
fireworks.core.firework.FiretaskBase
Writes LAMMPS Input files(data file and the control parameters file) from DictLammpsInput.
- required_params:
- lammps_input_set (LammpsInputSet) input_file (string): name of the file to which the input params will be written
- optional_params:
- data_filename (string): if specified the data file will be renamed
-
optional_params
= ['data_filename']¶
-
required_params
= ['lammps_input_set', 'input_filename']¶
-
run_task
(fw_spec)¶