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parser-lammps

Name Last commit Last update
parser/parser-lammps
src
test/examples
.gitignore
.gitlab-ci.yml
README.md
README.md

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)