pymatgen.io.lammps.sets module

class LammpsInputSet(name, lammps_input, lammps_data=None, data_filename='in.data', user_lammps_settings=None)

Bases: monty.json.MSONable

Implementation of LammpsInputSet that is initialized from a dict settings. It is typically used by other LammpsInputSets for initialization from json or yaml source files.

Parameters:

• name (str) – A name for the input set.
• lammps_input (LammpsInput) – The config dictionary to use.
• lammps_data (LammpsData) – LammpsData object
• data_filename (str) – name of the the lammps data file. Note: this will override the value for ‘data_file’ key in lammps_input
• user_lammps_settings (dict) – User lammps settings. This allows a user to override lammps settings, e.g., setting a different force field or bond type.

as_dict()

classmethod from_dict(d)

classmethod from_file(name, input_template, user_settings, lammps_data=None, data_filename='in.data', is_forcefield=False)

Returns LammpsInputSet from input file template and input data.

Parameters:

• name (str) –
• input_template (string) – path to the input template file.
• user_settings (dict) – User lammps settings, the keys must correspond to the keys in the template.
• lammps_data (string/LammpsData/LammpsForceFieldData) – path to the data file or an appropriate object
• data_filename (string) – name of the the lammps data file.
• is_forcefield (bool) – whether the data file has forcefield and topology info in it. This is required only if lammps_data is a path to the data file instead of a data object.

Returns:

LammpsInputSet

classmethod from_structure(structure, input_template, user_settings, data_filename='in.data', name='basic')

Returns inputset from structure

Parameters:

• structure (Structure/Molecule) –
• input_template (string) – path to the input template file.
• user_settings (dict) – User lammps settings, the keys must correspond to the keys in the template.
• data_filename (string) – name of the the lammps data file.

Returns:

LammpsInputSet

write_input(input_filename, data_filename=None)

Get the string representation of the main input file and write it. Also writes the data file if the lammps_data attribute is set.

Parameters:

• input_filename (string) – name of the input file
• data_filename (string) – override the data file name with this