jarvis.tasks.lammps.lammps
¶
Modules for running LAMMPS calculations.
Module Contents¶
Classes¶
Class for generic LAMMPS calculations. |
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Construct a class representing a LAMMPS job. |
- class jarvis.tasks.lammps.lammps.JobFactory(name='', pair_style='', pair_coeff='', control_file='')[source]¶
Bases:
object
Class for generic LAMMPS calculations.
- all_props_eam_alloy(atoms=None, ff_path='', lammps_cmd='', enforce_conventional_structure=True, enforce_c_size=0, extend=1)[source]¶
Provide generic function for LAMMPS calculations using eam/alloy.
Must provide Atoms class and path to force-field. Args:
atoms : Atoms object
ff_path : inter-atomic potential path
lammps_cmd : LAMMPS executable path
enforce_conventional_structure : whether to enforce conventional cell
enforce_c_size : minimum cell-sizes
extend : used for round-off during making supercells
- class jarvis.tasks.lammps.lammps.LammpsJob(atoms=None, parameters={'pair_style': 'eam/alloy', 'pair_coeff': 'abc.alloy', 'atom_style': 'charge', 'control_file': 'inelast.mod'}, lammps_cmd=None, output_file='lammps.out', stderr_file='std_err.txt', jobname='testt', attempts=5, copy_files=[], element_order=[])[source]¶
Bases:
object
Construct a class representing a LAMMPS job.