├── .github └── workflows │ ├── code-quality.yaml │ ├── publish.yaml │ └── test.yaml ├── .gitignore ├── .readthedocs.yml ├── CODE_OF_CONDUCT.md ├── LICENSE ├── README.md ├── basisopt ├── TODO.txt ├── __init__.py ├── api.py ├── basis │ ├── .DS_Store │ ├── TODO.txt │ ├── __init__.py │ ├── atomic.py │ ├── basis.py │ ├── guesses.py │ ├── jkfit.py │ ├── molecular.py │ └── zetatools.py ├── bse_wrapper.py ├── containers.py ├── data.py ├── exceptions.py ├── molecule.py ├── opt │ ├── TODO.txt │ ├── __init__.py │ ├── eventemper.py │ ├── optimizers.py │ ├── preconditioners.py │ ├── reduce.py │ ├── regularisers.py │ ├── strategies.py │ └── welltemper.py ├── optrecord.py ├── parallelise.py ├── testing │ ├── TODO.txt │ ├── __init__.py │ ├── dunham.py │ ├── rank.py │ └── test.py ├── util.py ├── viz │ ├── TODO.txt │ ├── basis.py │ └── orbital.py └── wrappers │ ├── .DS_Store │ ├── TODO.txt │ ├── __init__.py │ ├── dummy.py │ ├── molpro.py │ ├── orca.py │ ├── psi4.py │ └── wrapper.py ├── codecov.yml ├── doc ├── requirements.txt └── src │ ├── _tutorials │ ├── basis_plot.png │ ├── compare.rst │ ├── comparison_plot.png │ ├── eventemper.rst │ ├── molecule.rst │ ├── multimol.rst │ ├── ranking.rst │ ├── reduce.rst │ └── visualize.rst │ ├── api │ ├── basisopt.basis.rst │ ├── basisopt.opt.rst │ ├── basisopt.rst │ ├── basisopt.testing.rst │ ├── basisopt.wrappers.rst │ └── modules.rst │ ├── conf.py │ ├── index.rst │ ├── installation.rst │ ├── introduction.rst │ ├── molpro.rst │ └── tutorials.rst ├── examples ├── README.md ├── default_strategy.py ├── et_strategy.py ├── et_wt_compare.py ├── jkfit.py ├── li-v5z-jkfit.json ├── li-vqz-jkfit.json ├── li-vtz-jkfit.json ├── molecular.py ├── multi-molecule │ ├── formaldehyde.xyz │ ├── methane.xyz │ ├── methanol.xyz │ ├── multi_molecule.py │ ├── opt_basis.txt │ ├── oxygen.xyz │ └── water.xyz ├── ranking.py ├── reduce │ ├── basis_plot.png │ ├── ne_reduce.py │ ├── neon-reduce.json │ └── viz_exponents.py ├── reduce_strategy.py ├── water.xyz └── wt_strategy.py ├── poetry.lock ├── pyproject.toml ├── setup.py ├── tests ├── TODO.txt ├── __init__.py ├── data │ ├── caffeine.xyz │ ├── cl2.csv │ ├── neon-def.obj │ ├── neon-et.obj │ ├── neon.json │ ├── neon.obj │ ├── ox-test.obj │ ├── oxygen-unopt.obj │ ├── result_test.bin │ ├── shells.py │ ├── test.obj │ └── utils.py ├── requirements.txt ├── test_api.py ├── test_basis.py ├── test_basis_guess.py ├── test_bse_wrapper.py ├── test_containers.py ├── test_molecule.py ├── test_parallelise.py ├── test_util.py ├── test_wrapper.py └── test_zeta_tools.py └── timer.dat /.github/workflows/code-quality.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/.github/workflows/code-quality.yaml -------------------------------------------------------------------------------- /.github/workflows/publish.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/.github/workflows/publish.yaml -------------------------------------------------------------------------------- /.github/workflows/test.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/.github/workflows/test.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/.gitignore -------------------------------------------------------------------------------- /.readthedocs.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/.readthedocs.yml -------------------------------------------------------------------------------- /CODE_OF_CONDUCT.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/CODE_OF_CONDUCT.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/README.md -------------------------------------------------------------------------------- /basisopt/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/TODO.txt -------------------------------------------------------------------------------- /basisopt/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/__init__.py -------------------------------------------------------------------------------- /basisopt/api.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/api.py -------------------------------------------------------------------------------- /basisopt/basis/.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/.DS_Store -------------------------------------------------------------------------------- /basisopt/basis/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/TODO.txt -------------------------------------------------------------------------------- /basisopt/basis/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/__init__.py -------------------------------------------------------------------------------- /basisopt/basis/atomic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/atomic.py -------------------------------------------------------------------------------- /basisopt/basis/basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/basis.py -------------------------------------------------------------------------------- /basisopt/basis/guesses.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/guesses.py -------------------------------------------------------------------------------- /basisopt/basis/jkfit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/jkfit.py -------------------------------------------------------------------------------- /basisopt/basis/molecular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/molecular.py -------------------------------------------------------------------------------- /basisopt/basis/zetatools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/basis/zetatools.py -------------------------------------------------------------------------------- /basisopt/bse_wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/bse_wrapper.py -------------------------------------------------------------------------------- /basisopt/containers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/containers.py -------------------------------------------------------------------------------- /basisopt/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/data.py -------------------------------------------------------------------------------- /basisopt/exceptions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/exceptions.py -------------------------------------------------------------------------------- /basisopt/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/molecule.py -------------------------------------------------------------------------------- /basisopt/opt/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/TODO.txt -------------------------------------------------------------------------------- /basisopt/opt/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/__init__.py -------------------------------------------------------------------------------- /basisopt/opt/eventemper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/eventemper.py -------------------------------------------------------------------------------- /basisopt/opt/optimizers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/optimizers.py -------------------------------------------------------------------------------- /basisopt/opt/preconditioners.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/preconditioners.py -------------------------------------------------------------------------------- /basisopt/opt/reduce.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/reduce.py -------------------------------------------------------------------------------- /basisopt/opt/regularisers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/regularisers.py -------------------------------------------------------------------------------- /basisopt/opt/strategies.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/strategies.py -------------------------------------------------------------------------------- /basisopt/opt/welltemper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/opt/welltemper.py -------------------------------------------------------------------------------- /basisopt/optrecord.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/optrecord.py -------------------------------------------------------------------------------- /basisopt/parallelise.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/parallelise.py -------------------------------------------------------------------------------- /basisopt/testing/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/testing/TODO.txt -------------------------------------------------------------------------------- /basisopt/testing/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/testing/__init__.py -------------------------------------------------------------------------------- /basisopt/testing/dunham.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/testing/dunham.py -------------------------------------------------------------------------------- /basisopt/testing/rank.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/testing/rank.py -------------------------------------------------------------------------------- /basisopt/testing/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/testing/test.py -------------------------------------------------------------------------------- /basisopt/util.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/util.py -------------------------------------------------------------------------------- /basisopt/viz/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/viz/TODO.txt -------------------------------------------------------------------------------- /basisopt/viz/basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/viz/basis.py -------------------------------------------------------------------------------- /basisopt/viz/orbital.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/viz/orbital.py -------------------------------------------------------------------------------- /basisopt/wrappers/.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/.DS_Store -------------------------------------------------------------------------------- /basisopt/wrappers/TODO.txt: -------------------------------------------------------------------------------- 1 | + Turbomole wrapper - needed for MP2FitBasis to work 2 | -------------------------------------------------------------------------------- /basisopt/wrappers/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/__init__.py -------------------------------------------------------------------------------- /basisopt/wrappers/dummy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/dummy.py -------------------------------------------------------------------------------- /basisopt/wrappers/molpro.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/molpro.py -------------------------------------------------------------------------------- /basisopt/wrappers/orca.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/orca.py -------------------------------------------------------------------------------- /basisopt/wrappers/psi4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/psi4.py -------------------------------------------------------------------------------- /basisopt/wrappers/wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/basisopt/wrappers/wrapper.py -------------------------------------------------------------------------------- /codecov.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/codecov.yml -------------------------------------------------------------------------------- /doc/requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/requirements.txt -------------------------------------------------------------------------------- /doc/src/_tutorials/basis_plot.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/basis_plot.png -------------------------------------------------------------------------------- /doc/src/_tutorials/compare.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/compare.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/comparison_plot.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/comparison_plot.png -------------------------------------------------------------------------------- /doc/src/_tutorials/eventemper.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/eventemper.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/molecule.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/molecule.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/multimol.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/multimol.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/ranking.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/ranking.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/reduce.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/reduce.rst -------------------------------------------------------------------------------- /doc/src/_tutorials/visualize.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/_tutorials/visualize.rst -------------------------------------------------------------------------------- /doc/src/api/basisopt.basis.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/basisopt.basis.rst -------------------------------------------------------------------------------- /doc/src/api/basisopt.opt.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/basisopt.opt.rst -------------------------------------------------------------------------------- /doc/src/api/basisopt.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/basisopt.rst -------------------------------------------------------------------------------- /doc/src/api/basisopt.testing.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/basisopt.testing.rst -------------------------------------------------------------------------------- /doc/src/api/basisopt.wrappers.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/basisopt.wrappers.rst -------------------------------------------------------------------------------- /doc/src/api/modules.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/api/modules.rst -------------------------------------------------------------------------------- /doc/src/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/conf.py -------------------------------------------------------------------------------- /doc/src/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/index.rst -------------------------------------------------------------------------------- /doc/src/installation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/installation.rst -------------------------------------------------------------------------------- /doc/src/introduction.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/introduction.rst -------------------------------------------------------------------------------- /doc/src/molpro.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/molpro.rst -------------------------------------------------------------------------------- /doc/src/tutorials.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/doc/src/tutorials.rst -------------------------------------------------------------------------------- /examples/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/README.md -------------------------------------------------------------------------------- /examples/default_strategy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/default_strategy.py -------------------------------------------------------------------------------- /examples/et_strategy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/et_strategy.py -------------------------------------------------------------------------------- /examples/et_wt_compare.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/et_wt_compare.py -------------------------------------------------------------------------------- /examples/jkfit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/jkfit.py -------------------------------------------------------------------------------- /examples/li-v5z-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/li-v5z-jkfit.json -------------------------------------------------------------------------------- /examples/li-vqz-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/li-vqz-jkfit.json -------------------------------------------------------------------------------- /examples/li-vtz-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/li-vtz-jkfit.json -------------------------------------------------------------------------------- /examples/molecular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/molecular.py -------------------------------------------------------------------------------- /examples/multi-molecule/formaldehyde.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/formaldehyde.xyz -------------------------------------------------------------------------------- /examples/multi-molecule/methane.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/methane.xyz -------------------------------------------------------------------------------- /examples/multi-molecule/methanol.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/methanol.xyz -------------------------------------------------------------------------------- /examples/multi-molecule/multi_molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/multi_molecule.py -------------------------------------------------------------------------------- /examples/multi-molecule/opt_basis.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/opt_basis.txt -------------------------------------------------------------------------------- /examples/multi-molecule/oxygen.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/oxygen.xyz -------------------------------------------------------------------------------- /examples/multi-molecule/water.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/multi-molecule/water.xyz -------------------------------------------------------------------------------- /examples/ranking.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/ranking.py -------------------------------------------------------------------------------- /examples/reduce/basis_plot.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/reduce/basis_plot.png -------------------------------------------------------------------------------- /examples/reduce/ne_reduce.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/reduce/ne_reduce.py -------------------------------------------------------------------------------- /examples/reduce/neon-reduce.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/reduce/neon-reduce.json -------------------------------------------------------------------------------- /examples/reduce/viz_exponents.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/reduce/viz_exponents.py -------------------------------------------------------------------------------- /examples/reduce_strategy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/reduce_strategy.py -------------------------------------------------------------------------------- /examples/water.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/water.xyz -------------------------------------------------------------------------------- /examples/wt_strategy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/examples/wt_strategy.py -------------------------------------------------------------------------------- /poetry.lock: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/poetry.lock -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/pyproject.toml -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/setup.py -------------------------------------------------------------------------------- /tests/TODO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/TODO.txt -------------------------------------------------------------------------------- /tests/__init__.py: -------------------------------------------------------------------------------- 1 | # flake8: noqa 2 | import pytest 3 | -------------------------------------------------------------------------------- /tests/data/caffeine.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/caffeine.xyz -------------------------------------------------------------------------------- /tests/data/cl2.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/cl2.csv -------------------------------------------------------------------------------- /tests/data/neon-def.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/neon-def.obj -------------------------------------------------------------------------------- /tests/data/neon-et.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/neon-et.obj -------------------------------------------------------------------------------- /tests/data/neon.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/neon.json -------------------------------------------------------------------------------- /tests/data/neon.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/neon.obj -------------------------------------------------------------------------------- /tests/data/ox-test.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/ox-test.obj -------------------------------------------------------------------------------- /tests/data/oxygen-unopt.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/oxygen-unopt.obj -------------------------------------------------------------------------------- /tests/data/result_test.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/result_test.bin -------------------------------------------------------------------------------- /tests/data/shells.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/shells.py -------------------------------------------------------------------------------- /tests/data/test.obj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/test.obj -------------------------------------------------------------------------------- /tests/data/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/data/utils.py -------------------------------------------------------------------------------- /tests/requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/requirements.txt -------------------------------------------------------------------------------- /tests/test_api.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_api.py -------------------------------------------------------------------------------- /tests/test_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_basis.py -------------------------------------------------------------------------------- /tests/test_basis_guess.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_basis_guess.py -------------------------------------------------------------------------------- /tests/test_bse_wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_bse_wrapper.py -------------------------------------------------------------------------------- /tests/test_containers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_containers.py -------------------------------------------------------------------------------- /tests/test_molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_molecule.py -------------------------------------------------------------------------------- /tests/test_parallelise.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_parallelise.py -------------------------------------------------------------------------------- /tests/test_util.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_util.py -------------------------------------------------------------------------------- /tests/test_wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_wrapper.py -------------------------------------------------------------------------------- /tests/test_zeta_tools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/tests/test_zeta_tools.py -------------------------------------------------------------------------------- /timer.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/robashaw/basisopt/HEAD/timer.dat --------------------------------------------------------------------------------