LAMMPS Parser
This is the parser for LAMMPS. It is part of the NOMAD Laboratory. The official version lives at
git@gitlab.mpcdf.mpg.de:nomad-lab/parser-lammps.git
you can browse it at
https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lammps
It relies on having the nomad-meta-info and the python common repositories one level higher. The simplest way to have this is to check out nomad-lab-base recursively:
git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
then this will be in parsers/lammps.
Running and Testing the Parser
Usage
LAMMPS input/output files can be parsed with:
python LAMMPSParserControl.py ../../test/examples/input.1_methyl_naphthalene
Test Files
Example input/output files of LAMMPS can be found in the directory test/examples.
- /methane/ : NVT simulation on pure CH4 with different logging styles (see input file name)
- /methane_MD_traj/ : NVT simulation on pure CH4 with different trajectory styles (see input file name)
- /hexane_cyclohexane/ : NVT simulation on a binary (equimolar mixture)
- /1_methyl_naphthalene/ : NVT simualtion on pure 1-methylnaphthalene (no trajectory)