.git_archival.txt
.gitattributes
.gitignore
.pre-commit-config.yaml
COPYING
COPYING.LESSER
README.md
censo
environment.yaml
example.censo2rc
pyproject.toml
tox.ini
.github/workflows/ci.yml
.github/workflows/codeql.yml
.github/workflows/release.yml
src/censo/__init__.py
src/censo/__main__.py
src/censo/__version__.py
src/censo/__version__.pyi
src/censo/ensemble.py
src/censo/logging.py
src/censo/molecules.py
src/censo/parallel.py
src/censo/params.py
src/censo/utilities.py
src/censo.egg-info/PKG-INFO
src/censo.egg-info/SOURCES.txt
src/censo.egg-info/dependency_links.txt
src/censo.egg-info/entry_points.txt
src/censo.egg-info/requires.txt
src/censo.egg-info/top_level.txt
src/censo/assets/__init__.py
src/censo/assets/assets.py
src/censo/assets/dfa.json
src/censo/assets/hexadecane_25.pot
src/censo/assets/octanol_25.pot
src/censo/assets/solvents.json
src/censo/assets/solvents_new.json
src/censo/assets/wet-octanol_25.pot
src/censo/cli/__init__.py
src/censo/cli/cml_parser.py
src/censo/cli/interface.py
src/censo/config/__init__.py
src/censo/config/generic.py
src/censo/config/job_config.py
src/censo/config/parts_config.py
src/censo/config/paths.py
src/censo/config/setup.py
src/censo/config/parts/__init__.py
src/censo/config/parts/base.py
src/censo/config/parts/general.py
src/censo/config/parts/nmr.py
src/censo/config/parts/optimization.py
src/censo/config/parts/prescreening.py
src/censo/config/parts/refinement.py
src/censo/config/parts/rot.py
src/censo/config/parts/screening.py
src/censo/config/parts/uvvis.py
src/censo/ensembleopt/__init__.py
src/censo/ensembleopt/optimization.py
src/censo/ensembleopt/prescreening.py
src/censo/ensembleopt/refinement.py
src/censo/ensembleopt/screening.py
src/censo/processing/__init__.py
src/censo/processing/job.py
src/censo/processing/orca_processor.py
src/censo/processing/processor.py
src/censo/processing/qm_processor.py
src/censo/processing/results.py
src/censo/processing/tm_processor.py
src/censo/processing/xtb_processor.py
src/censo/properties/__init__.py
src/censo/properties/nmr.py
src/censo/properties/rot.py
src/censo/properties/uvvis.py
src/censo/scripts/__init__.py
src/censo/scripts/c2anmr.py
src/censo/scripts/nmrplot.py
src/censo/scripts/uvvisplot.py
test/conftest.py
test/integration/conftest.py
test/integration/test_prescreening.py
test/integration/test_screening.py
test/integration/fixtures/crest_conformers_small.xyz
test/unit/__init__.py
test/unit/conftest.py
test/unit/test_parallel.py
test/unit/fixtures/0_PRESCREENING.json
test/unit/fixtures/1_SCREENING.json
test/unit/fixtures/2_OPTIMIZATION.json
test/unit/fixtures/2_OPTIMIZATION.xyz
test/unit/fixtures/3_REFINEMENT.json
test/unit/fixtures/4_NMR.json
test/unit/fixtures/6_UVVIS.json
test/unit/fixtures/crest_conformers.xyz
test/unit/fixtures/inp
test/unit/fixtures/inp2
test/unit/fixtures/test.template
test/unit/fixtures/testinp
test/unit/test_cli/__init__.py
test/unit/test_cli/test_interface.py
test/unit/test_config/__init__.py
test/unit/test_config/test_base.py
test/unit/test_config/test_general.py
test/unit/test_config/test_nmr.py
test/unit/test_config/test_optimization.py
test/unit/test_config/test_parts.py
test/unit/test_config/test_prescreening.py
test/unit/test_config/test_refinement.py
test/unit/test_config/test_rot.py
test/unit/test_config/test_screening.py
test/unit/test_config/test_uvvis.py
test/unit/test_ensembleopt/__init__.py
test/unit/test_ensembleopt/conftest.py
test/unit/test_ensembleopt/test_prescreening.py
test/unit/test_ensembleopt/test_screening.py