LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
assets/mdinterface.png
docs/index.md
docs/installation.md
docs/quickstart.md
docs/requirements.txt
docs/api/database.md
docs/api/externals.md
docs/api/io.md
docs/api/polymer.md
docs/api/simcell.md
docs/api/specie.md
docs/assets/mdinterface.png
docs/guide/database.md
docs/guide/logging.md
docs/guide/polymer.md
docs/guide/simcell.md
docs/guide/specie.md
examples/electrode_interface.py
examples/multilayer.py
examples/multisolvent_box.py
examples/sandwich_from_traj.py
examples/solvent_box.py
examples/legacy/make_POSCAR.py
examples/legacy/make_box.py
examples/legacy/make_polymer.py
examples/legacy/make_solvent_box.py
examples/legacy/make_specie_ligpargen_resp.py
examples/polymer/polymer_piperion.py
mdinterface/__init__.py
mdinterface/config.py
mdinterface/simulationbox.py
mdinterface.egg-info/PKG-INFO
mdinterface.egg-info/SOURCES.txt
mdinterface.egg-info/dependency_links.txt
mdinterface.egg-info/requires.txt
mdinterface.egg-info/top_level.txt
mdinterface/build/__init__.py
mdinterface/build/box.py
mdinterface/build/builder.py
mdinterface/build/continuum2sim.py
mdinterface/build/polymerize.py
mdinterface/build/snippets.py
mdinterface/build/solvent.py
mdinterface/core/__init__.py
mdinterface/core/polymer.py
mdinterface/core/specie.py
mdinterface/core/topology.py
mdinterface/database/__init__.py
mdinterface/database/graphene.py
mdinterface/database/ions.py
mdinterface/database/metals.py
mdinterface/database/molecules.py
mdinterface/database/nobles.py
mdinterface/externals/__init__.py
mdinterface/externals/aimd.py
mdinterface/externals/ase.py
mdinterface/externals/ligpargen.py
mdinterface/externals/obabel.py
mdinterface/externals/optimization.py
mdinterface/externals/pyscf.py
mdinterface/io/__init__.py
mdinterface/io/gromacswriter.py
mdinterface/io/lammpswriter.py
mdinterface/io/packmol.py
mdinterface/io/read.py
mdinterface/read/cp2ktraj.py
mdinterface/read/lammpstraj.py
mdinterface/read/read.py
mdinterface/read/trajectory.py
mdinterface/read/xyztraj.py
mdinterface/utils/__init__.py
mdinterface/utils/auxiliary.py
mdinterface/utils/draw.py
mdinterface/utils/graphs.py
mdinterface/utils/logger.py
mdinterface/utils/map.py
mdinterface/utils/poisson.py
mdinterface/utils/rings.py
mdinterface/utils/units.py
tests/__init__.py
tests/test_auxiliary.py
tests/test_builder.py
tests/test_database.py
tests/test_solvent.py
tests/test_specie.py
tests/test_topology.py