LICENSE.txt
README.md
pyproject.toml
goodvibes/GoodVibes.py
goodvibes/__init__.py
goodvibes/__main__.py
goodvibes/api.py
goodvibes/ase_helper.py
goodvibes/constants.py
goodvibes/io.py
goodvibes/media.py
goodvibes/output.py
goodvibes/pes.py
goodvibes/pes_legacy.py
goodvibes/pes_loader.py
goodvibes/pes_model.py
goodvibes/pes_yaml.py
goodvibes/scaling_factors.json
goodvibes/selectivity.py
goodvibes/solvents.json
goodvibes/sort.py
goodvibes/thermo.py
goodvibes/utils.py
goodvibes/validation.py
goodvibes/vib_scale_factors.py
goodvibes.egg-info/PKG-INFO
goodvibes.egg-info/SOURCES.txt
goodvibes.egg-info/dependency_links.txt
goodvibes.egg-info/entry_points.txt
goodvibes.egg-info/requires.txt
goodvibes.egg-info/top_level.txt
goodvibes/examples/Al_298K.out
goodvibes/examples/Al_400K.out
goodvibes/examples/CuCN.out
goodvibes/examples/H2O.out
goodvibes/examples/HCN_singlet.out
goodvibes/examples/HCN_triplet.out
goodvibes/examples/allene.out
goodvibes/examples/benzene.out
goodvibes/examples/ethane.out
goodvibes/examples/ethane_NWChem.out
goodvibes/examples/ethane_TZ.out
goodvibes/examples/ethane_spc.out
goodvibes/examples/isobutane.out
goodvibes/examples/methane.log
goodvibes/examples/methylaniline.out
goodvibes/examples/neopentane.out
goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS1_R.log
goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS2_S.log
goodvibes/examples/gconf_ee_boltz/aminox_cat_conf212_S.log
goodvibes/examples/gconf_ee_boltz/aminox_cat_conf280_R.log
goodvibes/examples/gconf_ee_boltz/aminox_cat_conf65_S.log
goodvibes/examples/gconf_ee_boltz/aminox_subs_conf713.log
goodvibes/examples/gconf_ee_boltz/gconf_TS.yaml
goodvibes/examples/gconf_ee_boltz/gconf_aminox_cat.yaml
goodvibes/examples/media_conc/Benzene.log
goodvibes/examples/media_conc/H2O.log
goodvibes/examples/media_conc/MeOH.log
goodvibes/examples/pes/aminationTS-full-unfrz-c1.log
goodvibes/examples/pes/aminationTS-full-unfrz-c15.log
goodvibes/examples/pes/aminationTS-full-unfrz-c15_sp_tzpop.log
goodvibes/examples/pes/aminationTS-full-unfrz-c17.log
goodvibes/examples/pes/aminationTS-full-unfrz-c17_sp_tzpop.log
goodvibes/examples/pes/aminationTS-full-unfrz-c1_sp_tzpop.log
goodvibes/examples/pes/aminationTS-full-unfrz-c7.log
goodvibes/examples/pes/aminationTS-full-unfrz-c7_sp_tzpop.log
goodvibes/examples/pes/aminationTS-full-unfrz-c9.log
goodvibes/examples/pes/aminationTS-full-unfrz-c9_sp_tzpop.log
goodvibes/examples/pes/azabor_PES.yaml
goodvibes/examples/pes/azabor_PES_v2.yaml
goodvibes/examples/pes/azaoxy-phosphine-full.log
goodvibes/examples/pes/azaoxy-phosphine-full_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c1.log
goodvibes/examples/pes/aziridinium-phos-full-c1_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c2.log
goodvibes/examples/pes/aziridinium-phos-full-c2_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c3.log
goodvibes/examples/pes/aziridinium-phos-full-c3_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c4.log
goodvibes/examples/pes/aziridinium-phos-full-c4_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c6.log
goodvibes/examples/pes/aziridinium-phos-full-c6_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c7.log
goodvibes/examples/pes/aziridinium-phos-full-c7_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full-c8.log
goodvibes/examples/pes/aziridinium-phos-full-c8_sp_tzpop.log
goodvibes/examples/pes/aziridinium-phos-full.log
goodvibes/examples/pes/aziridinium-phos-full_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c11.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c11_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c3.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c3_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c4.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c4_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c5.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c5_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c6.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c6_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c8.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c8_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c9.log
goodvibes/examples/pes/openTS-phos-full-unfrz-c9_sp_tzpop.log
goodvibes/examples/pes/openTS-phos-full.log
goodvibes/examples/pes/openTS-phos-full_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c1.log
goodvibes/examples/pes/r1-li-3thf-c1_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c2.log
goodvibes/examples/pes/r1-li-3thf-c2_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c3.log
goodvibes/examples/pes/r1-li-3thf-c3_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c4.log
goodvibes/examples/pes/r1-li-3thf-c4_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c5.log
goodvibes/examples/pes/r1-li-3thf-c5_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c6.log
goodvibes/examples/pes/r1-li-3thf-c6_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c7.log
goodvibes/examples/pes/r1-li-3thf-c7_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c8.log
goodvibes/examples/pes/r1-li-3thf-c8_sp_tzpop.log
goodvibes/examples/pes/r1-li-3thf-c9.log
goodvibes/examples/pes/r1-li-3thf-c9_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c10.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c10_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c12.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c12_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c13.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c13_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c2.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c2_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c3.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c3_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c7.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c7_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c9.log
goodvibes/examples/pes/r1-phosphine-2thf-full-c9_sp_tzpop.log
goodvibes/examples/pes/r1-phosphine-2thf-full.log
goodvibes/examples/pes/r1-phosphine-2thf-full_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full-c3.log
goodvibes/examples/pes/syn-product-phos-full-c3_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full-c4.log
goodvibes/examples/pes/syn-product-phos-full-c4_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full-c6.log
goodvibes/examples/pes/syn-product-phos-full-c6_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full-c7.log
goodvibes/examples/pes/syn-product-phos-full-c7_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full-c9.log
goodvibes/examples/pes/syn-product-phos-full-c9_sp_tzpop.log
goodvibes/examples/pes/syn-product-phos-full.log
goodvibes/examples/pes/syn-product-phos-full_sp_tzpop.log
goodvibes/examples/pes/thf.log
goodvibes/examples/pes/thf_sp_tzpop.log
goodvibes/examples/pes/Pictures/AzBor_PES.cdxml
goodvibes/examples/pes/Pictures/AzPES.png
goodvibes/examples/pes/Pictures/AzPES.svg
goodvibes/examples/pes/Pictures/INT2.png
goodvibes/examples/pes/Pictures/INT3.png
goodvibes/examples/pes/Pictures/TS1.png
goodvibes/examples/pes/Pictures/TS2.png
goodvibes/examples/selectivity/DA_endo_12_i.out
goodvibes/examples/selectivity/DA_endo_12_ii.out
goodvibes/examples/selectivity/DA_endo_14_i.out
goodvibes/examples/selectivity/DA_endo_14_ii.out
goodvibes/examples/selectivity/DA_exo_12_i.out
goodvibes/examples/selectivity/DA_exo_12_ii.out
goodvibes/examples/selectivity/DA_exo_14_i.out
goodvibes/examples/selectivity/DA_exo_14_ii.out
tests/test_api.py
tests/test_cache.py
tests/test_cli_examples.py
tests/test_goodvibes.py
tests/test_io_ase.py
tests/test_io_g16.py
tests/test_io_orca.py
tests/test_io_qchem.py
tests/test_io_xtb.py
tests/test_json_output.py
tests/test_media.py
tests/test_modules.py
tests/test_pes_e2e.py
tests/test_pes_legacy.py
tests/test_pes_loader.py
tests/test_pes_model.py
tests/test_pes_output.py
tests/test_pes_yaml.py
tests/test_selectivity.py
tests/test_sort.py
tests/test_supporting.py
tests/test_thermo_ase.py
tests/test_thermo_g16.py
tests/test_thermo_orca.py
tests/test_thermo_orca5.py
tests/test_thermo_qchem.py
tests/test_thermo_xtb.py
tests/test_validation.py