.gitignore
.pre-commit-config.yaml
CHANGELOG.md
CONTRIBUTING.md
LICENSE
README.md
environment.yml
mindlessgen.toml
pyproject.toml
tox.ini
.github/CODEOWNERS
.github/workflows/ci.yml
.github/workflows/release.yml
assets/C1H2N1O2Te2Er1Lu2_89bd3e.cxs
assets/C1H2N1O2Te2Er1Lu2_89bd3e.png
assets/C1H2N1O2Te2Er1Lu2_89bd3e.xyz
assets/MindlessGen_SingleSlide.pdf
assets/MindlessGen_SingleSlide.png
src/mindlessgen/__init__.py
src/mindlessgen/__main__.py
src/mindlessgen/__version__.py
src/mindlessgen.egg-info/PKG-INFO
src/mindlessgen.egg-info/SOURCES.txt
src/mindlessgen.egg-info/dependency_links.txt
src/mindlessgen.egg-info/entry_points.txt
src/mindlessgen.egg-info/requires.txt
src/mindlessgen.egg-info/top_level.txt
src/mindlessgen/cli/__init__.py
src/mindlessgen/cli/cli_parser.py
src/mindlessgen/cli/entrypoint.py
src/mindlessgen/generator/__init__.py
src/mindlessgen/generator/main.py
src/mindlessgen/molecules/__init__.py
src/mindlessgen/molecules/generate_molecule.py
src/mindlessgen/molecules/miscellaneous.py
src/mindlessgen/molecules/molecule.py
src/mindlessgen/molecules/postprocess.py
src/mindlessgen/molecules/refinement.py
src/mindlessgen/prog/__init__.py
src/mindlessgen/prog/config.py
src/mindlessgen/qm/__init__.py
src/mindlessgen/qm/base.py
src/mindlessgen/qm/orca.py
src/mindlessgen/qm/xtb.py
test/__init__.py
test/conftest.py
test/fixtures/C13H14.xyz
test/fixtures/C2H1N2O1Co1Ge2Ta1Hg1_frag.CHRG
test/fixtures/C2H1N2O1Co1Ge2Ta1Hg1_frag.UHF
test/fixtures/C2H1N2O1Co1Ge2Ta1Hg1_frag.xyz
test/fixtures/C2H2N2O1Co1Ge2Ta1Hg1.CHRG
test/fixtures/C2H2N2O1Co1Ge2Ta1Hg1.UHF
test/fixtures/C2H2N2O1Co1Ge2Ta1Hg1.xyz
test/fixtures/C2H4N1O1Au1.CHRG
test/fixtures/C2H4N1O1Au1.xyz
test/fixtures/C7H8.xyz
test/fixtures/H2O2B2I1Os1.xyz
test/fixtures/H2O2B2I1Os1_opt.xyz
test/fixtures/H3B4Pd1Rn1.CHRG
test/fixtures/H3B4Pd1Rn1.xyz
test/fixtures/H6O2B2Ne2I1Os1Tl1.xyz
test/fixtures/example_config.toml
test/test_cli/__init__.py
test/test_cli/test_entrypoint.py
test/test_config/__init__.py
test/test_config/test_config_set_attributes.py
test/test_config/test_load_from_toml.py
test/test_generate/__init__.py
test/test_generate/test_generate_molecule.py
test/test_main/__init__.py
test/test_main/test_main.py
test/test_molecules/__init__.py
test/test_molecules/test_miscellaneous.py
test/test_molecules/test_molecule.py
test/test_molecules/test_refinement.py
test/test_qm/__init__.py
test/test_qm/test_xtb.py