LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.json
setup.py
aiida_lammps/__init__.py
aiida_lammps/utils.py
aiida_lammps.egg-info/PKG-INFO
aiida_lammps.egg-info/SOURCES.txt
aiida_lammps.egg-info/dependency_links.txt
aiida_lammps.egg-info/entry_points.txt
aiida_lammps.egg-info/requires.txt
aiida_lammps.egg-info/top_level.txt
aiida_lammps/calculations/__init__.py
aiida_lammps/calculations/dynaphopy.py
aiida_lammps/calculations/lammps/__init__.py
aiida_lammps/calculations/lammps/combinate.py
aiida_lammps/calculations/lammps/force.py
aiida_lammps/calculations/lammps/md.py
aiida_lammps/calculations/lammps/md_multi.py
aiida_lammps/calculations/lammps/optimize.py
aiida_lammps/common/__init__.py
aiida_lammps/common/generate_input_files.py
aiida_lammps/common/generate_structure.py
aiida_lammps/common/parse_trajectory.py
aiida_lammps/common/raw_parsers.py
aiida_lammps/common/reaxff_convert.py
aiida_lammps/common/utils.py
aiida_lammps/data/__init__.py
aiida_lammps/data/potential.py
aiida_lammps/data/trajectory.py
aiida_lammps/data/pot_plugins/__init__.py
aiida_lammps/data/pot_plugins/base_plugin.py
aiida_lammps/data/pot_plugins/eam.py
aiida_lammps/data/pot_plugins/lennard_jones.py
aiida_lammps/data/pot_plugins/reaxff.py
aiida_lammps/data/pot_plugins/tersoff.py
aiida_lammps/parsers/__init__.py
aiida_lammps/parsers/dynaphopy.py
aiida_lammps/parsers/lammps/__init__.py
aiida_lammps/parsers/lammps/base.py
aiida_lammps/parsers/lammps/force.py
aiida_lammps/parsers/lammps/md.py
aiida_lammps/parsers/lammps/md_multi.py
aiida_lammps/parsers/lammps/optimize.py
aiida_lammps/tests/__init__.py
aiida_lammps/tests/test_calculations.py
aiida_lammps/tests/test_generate_structure.py
aiida_lammps/tests/test_parsers.py
aiida_lammps/tests/test_potential_data.py
aiida_lammps/tests/test_reaxff_parse.py
aiida_lammps/tests/test_trajectory.py
aiida_lammps/tests/utils.py
aiida_lammps/tests/input_files/FeCrOSCH.reaxff
aiida_lammps/tests/input_files/Fe_mm.eam.fs
aiida_lammps/tests/input_files/__init__.py
aiida_lammps/tests/input_files/cho.reaxff
aiida_lammps/tests/input_files/trajectory.lammpstrj
aiida_lammps/validation/__init__.py
aiida_lammps/validation/utils.py
aiida_lammps/validation/schemas/__init__.py
aiida_lammps/validation/schemas/force.schema.json
aiida_lammps/validation/schemas/md-multi.schema.json
aiida_lammps/validation/schemas/md.schema.json
aiida_lammps/validation/schemas/optimize.schema.json
aiida_lammps/validation/schemas/reaxff.schema.json