diff --git a/README.md b/README.md index 7eb35c77400f1427231ae695dfd1c6a58e41062e..de48b377163c596d2ae4288ff11ddf204a92daa9 100644 --- a/README.md +++ b/README.md @@ -16,3 +16,13 @@ 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.