LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
src/TCutility.egg-info/PKG-INFO
src/TCutility.egg-info/SOURCES.txt
src/TCutility.egg-info/dependency_links.txt
src/TCutility.egg-info/entry_points.txt
src/TCutility.egg-info/requires.txt
src/TCutility.egg-info/top_level.txt
src/tcutility/__init__.py
src/tcutility/cache.py
src/tcutility/cite.py
src/tcutility/constants.py
src/tcutility/environment.py
src/tcutility/errors.py
src/tcutility/formula.py
src/tcutility/geometry.py
src/tcutility/log.py
src/tcutility/molecule.py
src/tcutility/pathfunc.py
src/tcutility/report.py
src/tcutility/slurm.py
src/tcutility/spell_check.py
src/tcutility/timer.py
src/tcutility/analysis/__init__.py
src/tcutility/analysis/pyfrag.py
src/tcutility/analysis/vdd/__init__.py
src/tcutility/analysis/vdd/charge.py
src/tcutility/analysis/vdd/manager.py
src/tcutility/analysis/vibration/__init__.py
src/tcutility/analysis/vibration/ts_vibration.py
src/tcutility/cli_scripts/__init__.py
src/tcutility/cli_scripts/cite.py
src/tcutility/cli_scripts/concatenate_irc.py
src/tcutility/cli_scripts/geo.py
src/tcutility/cli_scripts/job_script.py
src/tcutility/cli_scripts/read.py
src/tcutility/cli_scripts/resize_figures.py
src/tcutility/cli_scripts/tcparser.py
src/tcutility/data/__init__.py
src/tcutility/data/_convert_to_json.py
src/tcutility/data/_read_BS_size.py
src/tcutility/data/atom.py
src/tcutility/data/available_functionals.json
src/tcutility/data/available_functionals.txt
src/tcutility/data/basis_sets.py
src/tcutility/data/cosmo.py
src/tcutility/data/functionals.py
src/tcutility/data/molecules.py
src/tcutility/data/_atom_data_info/__init__.py
src/tcutility/data/_atom_data_info/color.txt
src/tcutility/data/_atom_data_info/name.txt
src/tcutility/data/_atom_data_info/norbs.json
src/tcutility/data/_atom_data_info/radius.txt
src/tcutility/data/_atom_data_info/symbol.txt
src/tcutility/job/__init__.py
src/tcutility/job/adf.py
src/tcutility/job/ams.py
src/tcutility/job/crest.py
src/tcutility/job/dftb.py
src/tcutility/job/generic.py
src/tcutility/job/nmr.py
src/tcutility/job/orca.py
src/tcutility/job/xtb.py
src/tcutility/job/postscripts/__init__.py
src/tcutility/job/postscripts/clean_workdir.py
src/tcutility/job/postscripts/split_crest_xyz.py
src/tcutility/job/postscripts/write_converged_geoms.py
src/tcutility/report/__init__.py
src/tcutility/report/_char_widths.txt
src/tcutility/report/_generate_font_widths.py
src/tcutility/report/character.py
src/tcutility/report/figure_resizer.py
src/tcutility/results/__init__.py
src/tcutility/results/adf.py
src/tcutility/results/ams.py
src/tcutility/results/cache.py
src/tcutility/results/crest.py
src/tcutility/results/dftb.py
src/tcutility/results/input_blocks
src/tcutility/results/orca.py
src/tcutility/results/result.py
src/tcutility/results/xtb.py
src/tcutility/tc_typing/__init__.py
src/tcutility/tc_typing/arrays.py
test/test_adf_properties.py
test/test_atom_data.py
test/test_basis_set_data.py
test/test_concatenate_irc.py
test/test_ensure_2d.py
test/test_formula.py
test/test_functional_data.py
test/test_geometry.py
test/test_input_reader.py
test/test_molecules.py
test/test_pathfunc.py
test/test_result_class.py
test/test_results.py
test/test_results_orca.py
test/test_spell_check.py
test/test_vdd_analysis.py
test/test_vibrational_ts_analysis.py