.editorconfig
.gitignore
.pre-commit-config.yaml
LICENSE
MANIFEST.in
README.md
pyproject.toml
.github/workflows/pypi_release.yaml
.github/workflows/pytest.yaml
.github/workflows/website.yaml
atomdb/__init__.py
atomdb/__main__.py
atomdb/periodic.py
atomdb/promolecule.py
atomdb/species.py
atomdb/utils.py
atomdb/data/atoms_uhf_def2svpd.tar.gz
atomdb/data/c6cp04533b1.csv
atomdb/data/data_info.csv
atomdb/data/database_beta_1.3.0.h5
atomdb/data/density.out.tar.gz
atomdb/data/elements_data.csv
atomdb/data/multiplicities_table.csv
atomdb/data/slater_atom.tar.xz
atomdb/datasets/__init__.py
atomdb/datasets/tools.py
atomdb/datasets/gaussian/__init__.py
atomdb/datasets/gaussian/run.py
atomdb/datasets/hci/__init__.py
atomdb/datasets/hci/run.py
atomdb/datasets/nist/__init__.py
atomdb/datasets/nist/run.py
atomdb/datasets/numeric/__init__.py
atomdb/datasets/numeric/run.py
atomdb/datasets/slater/__init__.py
atomdb/datasets/slater/run.py
atomdb/datasets/uhf_augccpvdz/__init__.py
atomdb/datasets/uhf_augccpvdz/run.py
atomdb/test/test_api.py
atomdb/test/test_gaussian.py
atomdb/test/test_gaussian_dev.py
atomdb/test/test_hci.py
atomdb/test/test_nist.py
atomdb/test/test_numeric.py
atomdb/test/test_periodic.py
atomdb/test/test_promolecule.py
atomdb/test/test_utils.py
atomdb/test/test_wfn_slater.py
atomdb/test/test_wfn_slater_dev.py
atomdb/test/data/gaussian/atom_001_H_N02_M1_uhf_def2svpd_g09.fchk
atomdb/test/data/gaussian/atom_018_Ar_N18_M1_uhf_def2svpd_g09.fchk
atomdb/test/data/gaussian/db/B_000_002_000.msg
atomdb/test/data/gaussian/db/Be_000_001_000.msg
atomdb/test/data/hci/db/H_000_002_000.msg
atomdb/test/data/nist/db/C_-01_004_000.msg
atomdb/test/data/nist/db/C_000_003_000.msg
atomdb/test/data/nist/db/C_001_002_000.msg
atomdb/test/data/nist/db/H_000_002_000.msg
atomdb/test/data/numeric/db/001_q-01_m01_numeric_gradient.npy
atomdb/test/data/numeric/db/001_q-01_m01_numeric_laplacian.npy
atomdb/test/data/numeric/db/001_q000_m02_numeric_gradient.npy
atomdb/test/data/numeric/db/001_q000_m02_numeric_laplacian.npy
atomdb/test/data/numeric/db/004_q000_m01_numeric_gradient.npy
atomdb/test/data/numeric/db/004_q000_m01_numeric_laplacian.npy
atomdb/test/data/numeric/db/010_q000_m01_numeric_gradient.npy
atomdb/test/data/numeric/db/010_q000_m01_numeric_laplacian.npy
atomdb/test/data/numeric/db/017_q000_m02_numeric_gradient.npy
atomdb/test/data/numeric/db/017_q000_m02_numeric_laplacian.npy
atomdb/test/data/numeric/db/Be_000_001_000.msg
atomdb/test/data/numeric/db/Cl_000_002_000.msg
atomdb/test/data/numeric/db/H_-01_001_000.msg
atomdb/test/data/numeric/db/H_000_002_000.msg
atomdb/test/data/numeric/db/Ne_000_001_000.msg
atomdb/test/data/slater/db/001_q-01_m01_slater_gradient.npy
atomdb/test/data/slater/db/001_q000_m02_slater_gradient.npy
atomdb/test/data/slater/db/004_q000_m01_slater_gradient.npy
atomdb/test/data/slater/db/010_q000_m01_slater_gradient.npy
atomdb/test/data/slater/db/017_q000_m02_slater_gradient.npy
atomdb/test/data/slater/db/Ag_000_002_000.msg
atomdb/test/data/slater/db/B_000_002_000.msg
atomdb/test/data/slater/db/Be_000_001_000.msg
atomdb/test/data/slater/db/C_-01_004_000.msg
atomdb/test/data/slater/db/C_000_003_000.msg
atomdb/test/data/slater/db/C_001_002_000.msg
atomdb/test/data/slater/db/Cl_000_002_000.msg
atomdb/test/data/slater/db/H_-01_001_000.msg
atomdb/test/data/slater/db/H_000_002_000.msg
atomdb/test/data/slater/db/He_000_001_000.msg
atomdb/test/data/slater/db/Ne_000_001_000.msg
atomdb/test/data/slater/db/repo_data.txt
atomdb/test/data/slater/raw/anion/al.an
atomdb/test/data/slater/raw/anion/c.an
atomdb/test/data/slater/raw/anion/cu.an
atomdb/test/data/slater/raw/cation/al.cat
atomdb/test/data/slater/raw/cation/c.cat
atomdb/test/data/slater/raw/cation/cu.cat
atomdb/test/data/slater/raw/neutral/al.slater
atomdb/test/data/slater/raw/neutral/c.slater
atomdb/test/data/slater/raw/neutral/cs.slater
atomdb/test/data/slater/raw/neutral/cu.slater
atomdb/test/data/slater/raw/neutral/k.slater
atomdb/test/data/slater/raw/neutral/rn.slater
atomdb/test/data/uhf_augccpvdz/db/Be_-01_002_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_-01_004_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_-01_006_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_000_001_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_000_003_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_000_005_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_001_002_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_001_004_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_002_001_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_002_003_000.msg
atomdb/test/data/uhf_augccpvdz/db/Be_003_002_000.msg
atomdb/test/data/uhf_augccpvdz/db/repo_data.txt
qc_AtomDB.egg-info/PKG-INFO
qc_AtomDB.egg-info/SOURCES.txt
qc_AtomDB.egg-info/dependency_links.txt
qc_AtomDB.egg-info/requires.txt
qc_AtomDB.egg-info/top_level.txt
website/_config.yml
website/_toc.yml
website/favicon.png
website/installation.rst
website/logo.png
website/logo_small.png
website/requirements.txt
website/api/atomdb_cite.bib
website/api/conf.py
website/api/index.rst
website/api/table_datasets.csv
website/api/_static/css/override.css
website/examples/getting_started.ipynb
website/examples/hello_atomdb.ipynb
website/examples/promolecule_intro.ipynb
website/examples/promolecule_nci.ipynb
website/examples/data/h2o_dimer.xyz
website/examples/data/h2o_promol_reducedgradient.npy
website/examples/data/h2o_promol_rho.npy
website/examples/images/h2o_dimer.png