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parser-lammps

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    backward compatibility for python 2
    Adam Fekete authored
    c340a5a7
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    user avatar c340a5a7
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    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)