jarvis.io.lammps.outputs
¶
Function to analze LAMMPS output.
Module Contents¶
Functions¶
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Parse potentials.mod input file. |
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Read LAMMPS data file. |
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Analyzes log.lammps file. |
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Get minumum energy for each elemental specie. |
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Parse individual LAMMPS run. |
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Parse individual LAMMPS material run. |
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Parse complete FF calculation folder. |
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Analyzes log.lammps file. |
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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