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)

Module contents