.gitignore
LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
bin/dptools
docs/Makefile
docs/make.bat
docs/source/conf.py
docs/source/index.rst
docs/source/installation.rst
docs/source/overview.rst
docs/source/api/api.rst
docs/source/api/dptools.cli.rst
docs/source/api/dptools.rst
docs/source/api/dptools.simulate.rst
docs/source/api/dptools.train.rst
docs/source/commands/convert.rst
docs/source/commands/get.rst
docs/source/commands/index.rst
docs/source/commands/info.rst
docs/source/commands/input.rst
docs/source/commands/parity.rst
docs/source/commands/reset.rst
docs/source/commands/run.rst
docs/source/commands/sample.rst
docs/source/commands/set.rst
docs/source/commands/train.rst
docs/source/faq/bad_parity.rst
docs/source/faq/dft_convergence.rst
docs/source/faq/index.rst
docs/source/faq/new_default_params.rst
docs/source/images/bad_parity.png
docs/source/images/converged.png
docs/source/images/decent_parity.png
docs/source/images/unconverged.png
docs/source/tutorials/index.rst
docs/source/tutorials/general/index.rst
docs/source/tutorials/simulate/index.rst
docs/source/tutorials/train/index.rst
docs/source/tutorials/train/iterative.rst
docs/source/tutorials/train/simple.rst
dpmdtools.egg-info/PKG-INFO
dpmdtools.egg-info/SOURCES.txt
dpmdtools.egg-info/dependency_links.txt
dpmdtools.egg-info/entry_points.txt
dpmdtools.egg-info/requires.txt
dpmdtools.egg-info/top_level.txt
dptools/__init__.py
dptools/env.py
dptools/hpc.py
dptools/utils.py
dptools/z.py
dptools/cli/__init__.py
dptools/cli/convert.py
dptools/cli/get.py
dptools/cli/info.py
dptools/cli/input.py
dptools/cli/parity.py
dptools/cli/reset.py
dptools/cli/run.py
dptools/cli/sample.py
dptools/cli/set.py
dptools/cli/train.py
dptools/simulate/__init__.py
dptools/simulate/calculator.py
dptools/simulate/lammps_io.py
dptools/simulate/parameter_sets.yaml
dptools/simulate/parameters.py
dptools/simulate/simulations.py
dptools/train/__init__.py
dptools/train/ensemble.py
dptools/train/in.json
dptools/train/input.py
dptools/train/parity.py
tests/README.md
tests/input/test.sh
tests/input/dft_inputs/00_ABW.db
tests/input/dft_inputs/00_ABW.traj
tests/input/dft_inputs/00_JBW.db
tests/input/dft_inputs/00_JBW.traj
tests/run/opts/CHA.cif
tests/run/opts/cellopt.traj
tests/run/opts/slurm.sh
tests/run/opts/test.sh
tests/run/opts/zeolites.pb
tests/run/opts/cha/CHA.cif
tests/run/opts/cha/dptools.run.sh
tests/run/opts/sod/SOD.cif
tests/run/opts/sod/dptools.run.sh
tests/train/test.sh
tutorials/README.md