.gitignore
.pre-commit-config.yaml
.python-version
AGENTS.md
LICENSE
README.md
coverage.json
pyproject.toml
submit.sh
uv.lock
.github/release-drafter.yml
.github/workflows/lint.yml
.github/workflows/publish-pypi.yml
.github/workflows/publish-release.yml
.github/workflows/release-drafter.yml
.github/workflows/tests.yml
.github/workflows/typing.yml
.github/workflows/update-major-minor-tags.yml
scripts/input-orca.py
scripts/parse-orca.py
src/calcflow/__init__.py
src/calcflow/_version.py
src/calcflow/postprocess.py
src/calcflow/slurm.py
src/calcflow/utils.py
src/calcflow.egg-info/PKG-INFO
src/calcflow.egg-info/SOURCES.txt
src/calcflow.egg-info/dependency_links.txt
src/calcflow.egg-info/requires.txt
src/calcflow.egg-info/top_level.txt
src/calcflow/basis/__init__.py
src/calcflow/basis/loader.py
src/calcflow/basis/models.py
src/calcflow/common/__init__.py
src/calcflow/common/exceptions.py
src/calcflow/common/input.py
src/calcflow/common/patterns.py
src/calcflow/common/results.py
src/calcflow/common/types.py
src/calcflow/constants/__init__.py
src/calcflow/constants/ptable.py
src/calcflow/geometry/__init__.py
src/calcflow/geometry/static.py
src/calcflow/geometry/trajectory.py
src/calcflow/io/__init__.py
src/calcflow/io/core.py
src/calcflow/io/state.py
src/calcflow/io/orca/__init__.py
src/calcflow/io/orca/builder.py
src/calcflow/io/orca/parser.py
src/calcflow/io/orca/blocks/__init__.py
src/calcflow/io/orca/blocks/charges.py
src/calcflow/io/orca/blocks/dipole.py
src/calcflow/io/orca/blocks/dispersion.py
src/calcflow/io/orca/blocks/finalization.py
src/calcflow/io/orca/blocks/geometry.py
src/calcflow/io/orca/blocks/orbitals.py
src/calcflow/io/orca/blocks/scf.py
src/calcflow/io/orca/blocks/timing.py
src/calcflow/io/qchem/__init__.py
src/calcflow/io/qchem/builder.py
src/calcflow/io/qchem/parser.py
src/calcflow/io/qchem/blocks/charges.py
src/calcflow/io/qchem/blocks/cm5.py
src/calcflow/io/qchem/blocks/finalization.py
src/calcflow/io/qchem/blocks/geometry.py
src/calcflow/io/qchem/blocks/hirshfeld.py
src/calcflow/io/qchem/blocks/metadata.py
src/calcflow/io/qchem/blocks/multipole.py
src/calcflow/io/qchem/blocks/orbitals.py
src/calcflow/io/qchem/blocks/patterns.py
src/calcflow/io/qchem/blocks/scf.py
src/calcflow/io/qchem/blocks/timing.py
src/calcflow/io/qchem/blocks/adc/__init__.py
src/calcflow/io/qchem/blocks/adc/excited_states.py
src/calcflow/io/qchem/blocks/adc/ground_state.py
src/calcflow/io/qchem/blocks/tddft/__init__.py
src/calcflow/io/qchem/blocks/tddft/excitations.py
src/calcflow/io/qchem/blocks/tddft/gs_ref.py
src/calcflow/io/qchem/blocks/tddft/nto.py
src/calcflow/io/qchem/blocks/tddft/trans_dm.py
src/calcflow/io/qchem/blocks/tddft/unrel_dm.py
src/calcflow/visualize/__init__.py
src/calcflow/visualize/opt.py
src/calcflow/visualize/scf.py
tests/__init__.py
tests/conftest.py
tests/smoke_test.py
tests/test_slurm.py
tests/common/__init__.py
tests/common/test_api_docs.py
tests/common/test_input_serialization.py
tests/common/test_results_serialization.py
tests/common/test_version.py
tests/geometry/test_static.py
tests/geometry/test_trajectory.py
tests/io/conftest.py
tests/io/orca/orca_builders/__init__.py
tests/io/orca/orca_builders/conftest.py
tests/io/orca/orca_builders/test_builder_basic.py
tests/io/orca/orca_builders/test_builder_ri.py
tests/io/orca/orca_builders/test_builder_solvation.py
tests/io/orca/orca_builders/test_builder_tddft.py
tests/io/orca/orca_builders/test_builder_validation.py
tests/io/orca/orca_parsers/conftest.py
tests/io/orca/orca_parsers/test_orca_sp_charges.py
tests/io/orca/orca_parsers/test_orca_sp_dipole.py
tests/io/orca/orca_parsers/test_orca_sp_dispersion.py
tests/io/orca/orca_parsers/test_orca_sp_finalization.py
tests/io/orca/orca_parsers/test_orca_sp_orbitals.py
tests/io/orca/orca_parsers/test_orca_sp_scf.py
tests/io/orca/orca_parsers/test_orca_sp_timing.py
tests/io/qchem/qchem_builders/__init__.py
tests/io/qchem/qchem_builders/conftest.py
tests/io/qchem/qchem_builders/test_builder_basic.py
tests/io/qchem/qchem_builders/test_builder_charges.py
tests/io/qchem/qchem_builders/test_builder_helpers.py
tests/io/qchem/qchem_builders/test_builder_mom.py
tests/io/qchem/qchem_builders/test_builder_solvation.py
tests/io/qchem/qchem_builders/test_builder_tddft.py
tests/io/qchem/qchem_builders/test_builder_validation.py
tests/io/qchem/qchem_parsers/conftest.py
tests/io/qchem/qchem_parsers/test_qchem_scf_mom.py
tests/io/qchem/qchem_parsers/test_qchem_sp_charges.py
tests/io/qchem/qchem_parsers/test_qchem_sp_cm5.py
tests/io/qchem/qchem_parsers/test_qchem_sp_finalization.py
tests/io/qchem/qchem_parsers/test_qchem_sp_geometry.py
tests/io/qchem/qchem_parsers/test_qchem_sp_hirshfeld.py
tests/io/qchem/qchem_parsers/test_qchem_sp_meta.py
tests/io/qchem/qchem_parsers/test_qchem_sp_multipole.py
tests/io/qchem/qchem_parsers/test_qchem_sp_orbitals.py
tests/io/qchem/qchem_parsers/test_qchem_sp_scf.py
tests/io/qchem/qchem_parsers/test_qchem_sp_timing.py
tests/io/qchem/qchem_parsers/test_qchem_tddft_basics.py
tests/io/qchem/qchem_parsers/adc/__init__.py
tests/io/qchem/qchem_parsers/adc/test_qchem_adc_excited_states.py
tests/io/qchem/qchem_parsers/adc/test_qchem_adc_ground_state.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_tddft_excitations.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_tddft_gs_ref.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_tddft_nto.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_tddft_trans_dm.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_tddft_unrel_dm.py
tests/io/qchem/qchem_parsers/tddft/test_qchem_xas_excitations.py
tests/postprocess/__init__.py
tests/postprocess/test_postprocess.py
tests/testing_data/geometries/1h2o.xyz
tests/testing_data/orca/h2o/opt.out
tests/testing_data/orca/h2o/sp.out
tests/testing_data/qchem/h2o/5.4-adc-svp-smd.out
tests/testing_data/qchem/h2o/5.4-adc-svp.out
tests/testing_data/qchem/h2o/5.4-mom-sp-smd.out
tests/testing_data/qchem/h2o/5.4-mom-xas-smd.out
tests/testing_data/qchem/h2o/5.4-sp-smd.out
tests/testing_data/qchem/h2o/5.4-uks-tddft.out
tests/testing_data/qchem/h2o/6.2-mom-sp-smd.out
tests/testing_data/qchem/h2o/6.2-mom-xas-smd.out
tests/testing_data/qchem/h2o/6.2-rks-tddft.out
tests/testing_data/qchem/h2o/6.2-sp-smd.out
tests/testing_data/qchem/h2o/6.2-uks-tddft.out
tests/testing_data/qchem/h2o/6.3-sp-cm5-smd.out