.gitignore
CONTRIBUTING.md
README.md
env.sh
pyproject.toml
setup.cfg
setup.py
tox.ini
.github/workflows/documentation.yml
.github/workflows/examples.yml
.github/workflows/lint.yml
.github/workflows/release-pypi.yml
.github/workflows/unit_and_regtest.yml
bin/i-pi
bin/i-pi-committee-reweight
bin/i-pi-contract-trajectory
bin/i-pi-convert-input
bin/i-pi-driver-py
bin/i-pi-get_Ascp
bin/i-pi-getacf
bin/i-pi-getproperty
bin/i-pi-gleacf
bin/i-pi-kinetic2tag
bin/i-pi-mergebeadspdb
bin/i-pi-mux-positions
bin/i-pi-paraweights
bin/i-pi-planetary
bin/i-pi-posforce2kinetic
bin/i-pi-py_driver
bin/i-pi-remdsort
bin/i-pi-style
bin/i-pi-tests
bin/i-pi-trimsim
demos/README.md
demos/2D-IR-Raman/README.md
demos/2D-IR-Raman/clean.sh
demos/2D-IR-Raman/data.lmp
demos/2D-IR-Raman/dip_pol_neq_2d.converged
demos/2D-IR-Raman/in.lmp
demos/2D-IR-Raman/input.xml
demos/2D-IR-Raman/noneqm-response.py
demos/2D-IR-Raman/noneqm-traj.py
demos/2D-IR-Raman/run.sh
demos/2D-IR-Raman/spectrum.ipynb
demos/2D-IR-Raman/water_64.xyz
demos/2D-IR-Raman/inputs_for_converged_calculation/README
demos/2D-IR-Raman/inputs_for_converged_calculation/input.xml
demos/2D-IR-Raman/inputs_for_converged_calculation/run.sh
demos/al6xxx-kmc/README.md
demos/al6xxx-kmc/data.lmp
demos/al6xxx-kmc/in.lmp
demos/al6xxx-kmc/init.xyz
demos/al6xxx-kmc/input.xml
demos/al6xxx-kmc/run.sh
demos/al6xxx-kmc/potential_n2p2_v2ag/input.nn
demos/al6xxx-kmc/potential_n2p2_v2ag/scaling.data
demos/al6xxx-kmc/potential_n2p2_v2ag/weights.012.data
demos/al6xxx-kmc/potential_n2p2_v2ag/weights.013.data
demos/al6xxx-kmc/potential_n2p2_v2ag/weights.014.data
demos/alchemical-isotope-exchanges/README.md
demos/alchemical-isotope-exchanges/in.lmp
demos/alchemical-isotope-exchanges/input.xml
demos/alchemical-isotope-exchanges/water_32.pdb
demos/alchemical-isotope-exchanges/water_32_data.lmp
demos/ensemble-deltamu/README.md
demos/ensemble-deltamu/data.ice-eq
demos/ensemble-deltamu/in-1.lmp
demos/ensemble-deltamu/in-2.lmp
demos/ensemble-deltamu/in-3.lmp
demos/ensemble-deltamu/in-4.lmp
demos/ensemble-deltamu/init_ase.xyz
demos/ensemble-deltamu/input_n2p2.xml
demos/ensemble-deltamu/input_rascaline.xml
demos/ensemble-deltamu/install_n2p2.sh
demos/ensemble-deltamu/install_rascaline.sh
demos/ensemble-deltamu/plumed.dat
demos/ensemble-deltamu/requirements.txt
demos/ensemble-deltamu/run_n2p2.sh
demos/ensemble-deltamu/run_n2p2_hpc.sh
demos/ensemble-deltamu/run_rascaline.sh
demos/ensemble-deltamu/template.xyz
demos/ensemble-deltamu/potentials/pot-01/input.nn
demos/ensemble-deltamu/potentials/pot-01/scaling.data
demos/ensemble-deltamu/potentials/pot-01/weights.001.data
demos/ensemble-deltamu/potentials/pot-01/weights.008.data
demos/ensemble-deltamu/potentials/pot-02/input.nn
demos/ensemble-deltamu/potentials/pot-02/scaling.data
demos/ensemble-deltamu/potentials/pot-02/weights.001.data
demos/ensemble-deltamu/potentials/pot-02/weights.008.data
demos/ensemble-deltamu/potentials/pot-03/input.nn
demos/ensemble-deltamu/potentials/pot-03/scaling.data
demos/ensemble-deltamu/potentials/pot-03/weights.001.data
demos/ensemble-deltamu/potentials/pot-03/weights.008.data
demos/ensemble-deltamu/potentials/pot-04/input.nn
demos/ensemble-deltamu/potentials/pot-04/scaling.data
demos/ensemble-deltamu/potentials/pot-04/weights.001.data
demos/ensemble-deltamu/potentials/pot-04/weights.008.data
demos/ensemble-deltamu/rascaline_potential/example_5_converted.ckpt
demos/para-h2-tutorial/README.md
demos/para-h2-tutorial/tutorial-1/our_ref.pdb
demos/para-h2-tutorial/tutorial-1/our_ref.xyz
demos/para-h2-tutorial/tutorial-1/tutorial-1.xml
demos/para-h2-tutorial/tutorial-2/tutorial-1_RESTART
demos/para-h2-tutorial/tutorial-2/tutorial-2a.xml
demos/para-h2-tutorial/tutorial-2/tutorial-2b.xml
demos/para-h2-tutorial/tutorial-3/our_ref.xyz
demos/para-h2-tutorial/tutorial-3/tutorial-3_npt.xml
demos/para-h2-tutorial/tutorial-3/tutorial-3_nvt.xml
demos/te-pigs/README.md
demos/te-pigs/0_reference_pimd/init.pdb
demos/te-pigs/0_reference_pimd/input.xml
demos/te-pigs/0_reference_pimd/run-ase.py
demos/te-pigs/0_reference_pimd/run.sh
demos/te-pigs/1_dataset_curation/get_pigs_dataset.py
demos/te-pigs/2_training/train.sh
demos/te-pigs/3_production_simulations/init.pdb
demos/te-pigs/3_production_simulations/input.xml
demos/te-pigs/3_production_simulations/run-ase-pigs.py
demos/te-pigs/3_production_simulations/run-ase.py
demos/te-pigs/3_production_simulations/run.sh
demos/te-pigs/4_dielectric_response_prediction/get_dielectric_response.sh
demos/te-pigs/5_final_spectra/get_spectra.sh
dev_tests/manual_regression_tests/README.rst
dev_tests/manual_regression_tests/bosons/README
dev_tests/manual_regression_tests/bosons/3p_2B_3D_HO_bhw_2/input.xml
dev_tests/manual_regression_tests/bosons/3p_3D_HO_bhw_2/input.xml
dev_tests/manual_regression_tests/bosons/3p_3D_HO_bhw_2_Dist/input.xml
dev_tests/manual_regression_tests/cp2k/h2o-mol-nvt-cl/GTH_BASIS_SETS
dev_tests/manual_regression_tests/cp2k/h2o-mol-nvt-cl/GTH_POTENTIALS
dev_tests/manual_regression_tests/cp2k/h2o-mol-nvt-cl/in.cp2k
dev_tests/manual_regression_tests/cp2k/h2o-mol-nvt-cl/init.xyz
dev_tests/manual_regression_tests/cp2k/h2o-mol-nvt-cl/input.xml
dev_tests/manual_regression_tests/fhi-aims/h2o_geop/control.in
dev_tests/manual_regression_tests/fhi-aims/h2o_geop/geometry.in
dev_tests/manual_regression_tests/fhi-aims/h2o_geop/init.xyz
dev_tests/manual_regression_tests/fhi-aims/h2o_geop/input.xml
dev_tests/manual_regression_tests/fhi-aims/h2o_phon/control.in
dev_tests/manual_regression_tests/fhi-aims/h2o_phon/geometry.in
dev_tests/manual_regression_tests/fhi-aims/h2o_phon/input.xml
dev_tests/manual_regression_tests/fhi-aims/h2o_phon/opt.xyz
dev_tests/manual_regression_tests/fhi-aims/malon_rate/control.in
dev_tests/manual_regression_tests/fhi-aims/malon_rate/geometry.in
dev_tests/manual_regression_tests/fhi-aims/malon_rate/hessian.dat
dev_tests/manual_regression_tests/fhi-aims/malon_rate/init.xyz
dev_tests/manual_regression_tests/fhi-aims/malon_rate/input.xml
dev_tests/manual_regression_tests/fhi-aims/zundel_nve/control.in
dev_tests/manual_regression_tests/fhi-aims/zundel_nve/geometry.in
dev_tests/manual_regression_tests/fhi-aims/zundel_nve/init.xyz
dev_tests/manual_regression_tests/fhi-aims/zundel_nve/input.xml
dev_tests/manual_regression_tests/fhi-aims/zundel_nvt/control.in
dev_tests/manual_regression_tests/fhi-aims/zundel_nvt/geometry.in
dev_tests/manual_regression_tests/fhi-aims/zundel_nvt/init.xyz
dev_tests/manual_regression_tests/fhi-aims/zundel_nvt/input.xml
dev_tests/manual_regression_tests/integrators/h2o-md_nht/data.lmp
dev_tests/manual_regression_tests/integrators/h2o-md_nht/in.lmp
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