CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
autopcet/__init__.py
autopcet/_types.py
autopcet/ase_io.py
autopcet/constants.py
autopcet/edl.py
autopcet/fgh.py
autopcet/gaussian_io.py
autopcet/kappa.py
autopcet/potentials.py
autopcet/py.typed
autopcet/rates.py
autopcet/reporting.py
autopcet/structure.py
autopcet/utils.py
autopcet.egg-info/PKG-INFO
autopcet.egg-info/SOURCES.txt
autopcet.egg-info/dependency_links.txt
autopcet.egg-info/entry_points.txt
autopcet.egg-info/requires.txt
autopcet.egg-info/top_level.txt
autopcet/cli/__init__.py
autopcet/cli/_io.py
autopcet/cli/align_average.py
autopcet/cli/calc_keff.py
autopcet/cli/scan_da_distance.py
autopcet/cli/scan_proton_coord.py
autopcet/plotting/__init__.py
autopcet/plotting/_mpl.py
autopcet/plotting/analysis.py
autopcet/plotting/averaging.py
autopcet/plotting/potentials.py
autopcet/plotting/states.py
autopcet/plotting/style.py
autopcet/plotting/sweeps.py
examples/example1_basic_usage/double_well_potentials.dat
examples/example1_basic_usage/example1_basic_usage.py
examples/example1_basic_usage/reference_output.txt
examples/example2_Y356-Y731/example2_Y356-Y731.py
examples/example2_Y356-Y731/p_R_umbrella_A.dat
examples/example2_Y356-Y731/reference_output.txt
examples/example2_Y356-Y731/proton_potentials/R2.42_potential.dat
examples/example2_Y356-Y731/proton_potentials/R2.52_potential.dat
examples/example2_Y356-Y731/proton_potentials/R2.62_potential.dat
examples/example2_Y356-Y731/proton_potentials/R2.72_potential.dat
examples/example2_Y356-Y731/proton_potentials/R2.82_potential.dat
examples/example2_Y356-Y731/proton_potentials/R2.92_potential.dat
examples/example2_Y356-Y731/proton_potentials/R3.02_potential.dat
examples/example2_Y356-Y731/proton_potentials/R3.12_potential.dat
examples/example3_BIP_KIE/electrochem_reference_output.txt
examples/example3_BIP_KIE/example3_BIP_KIE_electrochemical.py
examples/example3_BIP_KIE/example3_BIP_KIE_photochemical.py
examples/example3_BIP_KIE/photochem_reference_output.txt
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.37A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.42A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.47A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.52A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.57A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.62A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.67A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.72A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.77A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.82A.csv
examples/example3_BIP_KIE/proton_potentials/Oxidized_BIP_2.87A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.37A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.42A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.47A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.52A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.57A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.62A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.67A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.72A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.77A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.82A.csv
examples/example3_BIP_KIE/proton_potentials/Reduced_BIP_2.87A.csv
examples/example4_CoTPP/CoTPP_reference_output.txt
examples/example4_CoTPP/example4_CoTPP.py
examples/example4_CoTPP/graphene_DOS_norm_gauss.csv
examples/example4_CoTPP/proton_potentials/rDA_3.057_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.057_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.157_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.157_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.207_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.207_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.257_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.257_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.307_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.307_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.357_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.357_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.379_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.379_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.407_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.407_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.457_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.457_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.507_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.507_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.557_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.557_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.607_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.607_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.657_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.657_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.757_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.757_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.857_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.857_R.csv
examples/example4_CoTPP/proton_potentials/rDA_3.957_P.csv
examples/example4_CoTPP/proton_potentials/rDA_3.957_R.csv
examples/example4_CoTPP/proton_potentials/rDA_4.057_P.csv
examples/example4_CoTPP/proton_potentials/rDA_4.057_R.csv
examples/example4_CoTPP/proton_potentials/rDA_4.157_P.csv
examples/example4_CoTPP/proton_potentials/rDA_4.157_R.csv
examples/example4_CoTPP/proton_potentials/rDA_4.257_P.csv
examples/example4_CoTPP/proton_potentials/rDA_4.257_R.csv
examples/example5_RNR_nonadiabaticity/Y356_Y731_config2_env.dat
examples/example5_RNR_nonadiabaticity/Y356_Y731_config2_gas.dat
examples/example5_RNR_nonadiabaticity/example5_nonadiabaticity_Y356-Y731.py
examples/example5_RNR_nonadiabaticity/reference_output_env.txt
examples/example5_RNR_nonadiabaticity/reference_output_gas.txt
examples/example6_ORCA_ASE/example6_orca_ase.py
tests/conftest.py
tests/example1_data.py
tests/test_ase_io.py
tests/test_cli.py
tests/test_double_well.py
tests/test_edl_model.py
tests/test_examples.py
tests/test_fgh.py
tests/test_gaussian_io.py
tests/test_kappa_coupling.py
tests/test_pcet.py
tests/test_plotting.py
tests/test_potentials_and_utils.py
tests/test_reporting.py
tests/test_structure.py
tests/data/donor_acceptor.xyz
tests/data/freq_hpmodes.log
tests/data/product.xyz
tests/data/reactant.xyz
tests/data/reference_average.xyz
tests/data/reference_average_mismatched_acceptor.xyz
tests/data/reference_product_aligned.xyz
tests/data/reference_reactant_aligned.xyz