jarvis.io.lammps.outputs

Function to analze LAMMPS output.

Module Contents

Functions

parse_potential_mod(mod='potential.mod')

Parse potentials.mod input file.

read_data(data=None, ff=None, element_order=[], has_charges=True)

Read LAMMPS data file.

parse_log(log='log.lammps')

Analyzes log.lammps file.

get_chem_pot(all_json_data={})

Get minumum energy for each elemental specie.

parse_folder(path='bulk@mp-1487_fold/bulk@mp-1487', atoms_to_dict=False)

Parse individual LAMMPS run.

parse_material_calculation_folder(path='bulk@mp-1487_fold', jid='x', atoms_to_dict=False)

Parse individual LAMMPS material run.

parse_full_ff_folder(path='Mishin-Ni-Al-2009.eam.alloy_nist')

Parse complete FF calculation folder.

analyze_log(log='log.lammps')

Analyzes log.lammps file.

read_dump(data=None)

Read LAMMPS dump file.

jarvis.io.lammps.outputs.parse_potential_mod(mod='potential.mod')[source]

Parse potentials.mod input file.

jarvis.io.lammps.outputs.read_data(data=None, ff=None, element_order=[], has_charges=True)[source]

Read LAMMPS data file.

Args:

data: data file path

ff: potential.mod/potential information file path

Returns:

Atoms object

jarvis.io.lammps.outputs.parse_log(log='log.lammps')[source]

Analyzes log.lammps file.

Please note, the output format heavily depends on the input file A generic input is taken here. Args:

log: path to log.lammps file

Returns:

en: energy/atom

press: pressure

toten: total energy

cij: elastic constants

jarvis.io.lammps.outputs.get_chem_pot(all_json_data={})[source]

Get minumum energy for each elemental specie.

jarvis.io.lammps.outputs.parse_folder(path='bulk@mp-1487_fold/bulk@mp-1487', atoms_to_dict=False)[source]

Parse individual LAMMPS run.

jarvis.io.lammps.outputs.parse_material_calculation_folder(path='bulk@mp-1487_fold', jid='x', atoms_to_dict=False)[source]

Parse individual LAMMPS material run.

with optimization, vacancy, phonon, surface etc.

jarvis.io.lammps.outputs.parse_full_ff_folder(path='Mishin-Ni-Al-2009.eam.alloy_nist')[source]

Parse complete FF calculation folder.

jarvis.io.lammps.outputs.analyze_log(log='log.lammps')[source]

Analyzes log.lammps file.

Please note, the output format heavily depends on the input file A generic input is taken here. Args:

log: path to log.lammps file

Returns:

en: energy/atom press: pressure toten: total energy cij: elastic constants

jarvis.io.lammps.outputs.read_dump(data=None)[source]

Read LAMMPS dump file.