CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
src/horton_part/__init__.py
src/horton_part/__main__.py
src/horton_part/_version.py
src/horton_part/alisa.py
src/horton_part/becke.py
src/horton_part/gisa.py
src/horton_part/glisa.py
src/horton_part/gmbis.py
src/horton_part/hirshfeld.py
src/horton_part/hirshfeld_i.py
src/horton_part/isa.py
src/horton_part/mbis.py
src/horton_part/mulliken.py
src/horton_part/nlis.py
src/horton_part/utils.py
src/horton_part.egg-info/PKG-INFO
src/horton_part.egg-info/SOURCES.txt
src/horton_part.egg-info/dependency_links.txt
src/horton_part.egg-info/entry_points.txt
src/horton_part.egg-info/requires.txt
src/horton_part.egg-info/scm_version.json
src/horton_part.egg-info/top_level.txt
src/horton_part/algo/__init__.py
src/horton_part/algo/cdiis.py
src/horton_part/algo/diis.py
src/horton_part/algo/quasi_newton.py
src/horton_part/core/__init__.py
src/horton_part/core/base.py
src/horton_part/core/basis.py
src/horton_part/core/cache.py
src/horton_part/core/iterstock.py
src/horton_part/core/logging.py
src/horton_part/core/proatomdb.py
src/horton_part/core/stockholder.py
src/horton_part/data/constants.yaml
src/horton_part/data/gauss.json
src/horton_part/data/gauss.yaml
src/horton_part/data/keywords.yaml
src/horton_part/data/part-cube.yaml
src/horton_part/data/part-dens.yaml
src/horton_part/data/part-gen.yaml
src/horton_part/data/slater.json
src/horton_part/data/slater.yaml
src/horton_part/scripts/__init__.py
src/horton_part/scripts/generate_cube.py
src/horton_part/scripts/generate_density.py
src/horton_part/scripts/partition_density.py
src/horton_part/scripts/program.py
tests/test_alisa.py
tests/test_becke.py
tests/test_gisa.py
tests/test_glisa.py
tests/test_mbis.py
tests/test_mulliken.py
tests/test_nlis.py
tests/test_wpart.py
tests/cached/2h-azirine-cc-fchk-medium.npz
tests/cached/2h-azirine-cc.fchk
tests/cached/2h-azirine-ci-fchk-medium.npz
tests/cached/2h-azirine-ci.fchk
tests/cached/2h-azirine-mp2-fchk-medium.npz
tests/cached/2h-azirine-mp2.fchk
tests/cached/2h-azirine-mp3-fchk-medium.npz
tests/cached/2h-azirine-mp3.fchk
tests/cached/atom_001_001_hf_lan.fchk
tests/cached/atom_001_001_hf_sto3g.fchk
tests/cached/atom_001_002_hf_lan.fchk
tests/cached/atom_001_002_hf_sto3g.fchk
tests/cached/atom_006_005_hf_sto3g.fchk
tests/cached/atom_006_006_hf_sto3g.fchk
tests/cached/atom_006_007_hf_sto3g.fchk
tests/cached/atom_008_007_hf_lan.fchk
tests/cached/atom_008_007_hf_sto3g.fchk
tests/cached/atom_008_008_hf_lan.fchk
tests/cached/atom_008_008_hf_sto3g.fchk
tests/cached/atom_008_009_hf_lan.fchk
tests/cached/atom_008_009_hf_sto3g.fchk
tests/cached/atom_008_010_hf_lan.fchk
tests/cached/atom_014_011_hf_lan.fchk
tests/cached/atom_014_012_hf_lan.fchk
tests/cached/atom_014_013_hf_lan.fchk
tests/cached/atom_014_014_hf_lan.fchk
tests/cached/atom_Z01_N01_pow.npz
tests/cached/atom_Z01_N02_pow.npz
tests/cached/atom_Z06_N01_pow.npz
tests/cached/atom_Z06_N02_pow.npz
tests/cached/atom_Z06_N03_pow.npz
tests/cached/atom_Z06_N04_pow.npz
tests/cached/atom_Z06_N05_pow.npz
tests/cached/atom_Z06_N06_pow.npz
tests/cached/atom_Z06_N07_pow.npz
tests/cached/atom_Z07_N01_pow.npz
tests/cached/atom_Z07_N02_pow.npz
tests/cached/atom_Z07_N03_pow.npz
tests/cached/atom_Z07_N04_pow.npz
tests/cached/atom_Z07_N05_pow.npz
tests/cached/atom_Z07_N06_pow.npz
tests/cached/atom_Z07_N07_pow.npz
tests/cached/atom_Z08_N01_pow.npz
tests/cached/atom_Z08_N02_pow.npz
tests/cached/atom_Z08_N03_pow.npz
tests/cached/atom_Z08_N04_pow.npz
tests/cached/atom_Z08_N05_pow.npz
tests/cached/atom_Z08_N06_pow.npz
tests/cached/atom_Z08_N07_pow.npz
tests/cached/atom_Z08_N08_pow.npz
tests/cached/atom_Z08_N09_pow.npz
tests/cached/atom_Z09_N01_pow.npz
tests/cached/atom_Z09_N02_pow.npz
tests/cached/atom_Z09_N03_pow.npz
tests/cached/atom_Z09_N04_pow.npz
tests/cached/atom_Z09_N05_pow.npz
tests/cached/atom_Z09_N06_pow.npz
tests/cached/atom_Z09_N07_pow.npz
tests/cached/atom_Z09_N08_pow.npz
tests/cached/atom_Z09_N09_pow.npz
tests/cached/atom_Z09_N10_pow.npz
tests/cached/atom_Z10_N01_pow.npz
tests/cached/atom_Z10_N02_pow.npz
tests/cached/atom_Z10_N03_pow.npz
tests/cached/atom_Z10_N04_pow.npz
tests/cached/atom_Z10_N05_pow.npz
tests/cached/atom_Z10_N06_pow.npz
tests/cached/atom_Z10_N07_pow.npz
tests/cached/atom_Z10_N08_pow.npz
tests/cached/atom_Z10_N09_pow.npz
tests/cached/atom_Z10_N10_pow.npz
tests/cached/atom_Z14_N12_pow.npz
tests/cached/atom_Z14_N13_pow.npz
tests/cached/atom_Z14_N14_pow.npz
tests/cached/atom_Z14_N15_pow.npz
tests/cached/atom_hf_lan_Z01_N01_pow.npz
tests/cached/atom_hf_lan_Z01_N02_pow.npz
tests/cached/atom_hf_lan_Z08_N07_pow.npz
tests/cached/atom_hf_lan_Z08_N08_pow.npz
tests/cached/atom_hf_lan_Z08_N09_pow.npz
tests/cached/atom_hf_lan_Z08_N10_pow.npz
tests/cached/atom_hf_lan_Z14_N11_pow.npz
tests/cached/atom_hf_lan_Z14_N12_pow.npz
tests/cached/atom_hf_lan_Z14_N13_pow.npz
tests/cached/atom_hf_lan_Z14_N14_pow.npz
tests/cached/atom_hf_sto3g_Z01_N01_pow.npz
tests/cached/atom_hf_sto3g_Z01_N02_pow.npz
tests/cached/atom_hf_sto3g_Z06_N05_pow.npz
tests/cached/atom_hf_sto3g_Z06_N06_pow.npz
tests/cached/atom_hf_sto3g_Z06_N07_pow.npz
tests/cached/atom_hf_sto3g_Z08_N07_pow.npz
tests/cached/atom_hf_sto3g_Z08_N08_pow.npz
tests/cached/atom_hf_sto3g_Z08_N09_pow.npz
tests/cached/atom_o.cp2k.out
tests/cached/atom_om1.cp2k.out
tests/cached/atom_om2.cp2k.out
tests/cached/atom_op1.cp2k.out
tests/cached/atom_op2.cp2k.out
tests/cached/atom_si.cp2k.out
tests/cached/ch3_hf_sto3g.fchk
tests/cached/ch3_hf_sto3g_fchk_medium.npz
tests/cached/li_h_3-21G_hf_g09.fchk
tests/cached/li_h_3-21G_hf_g09_fchk_exp:1e-3:1e1:100:110.npz
tests/cached/monosilicic_acid_hf_lan.fchk
tests/cached/monosilicic_acid_hf_lan_fchk_exp:5e-4:2e1:120:110.npz
tests/cached/n2_hfs_sto3g.fchk
tests/cached/n2_hfs_sto3g_fchk_exp:1e-3:1e1:100:110.npz
tests/cached/pro.atdens
tests/cached/water_sto3g_hf_g03.fchk
tests/cached/water_sto3g_hf_g03_fchk_exp:5e-4:2e1:120:110.npz