├── .editorconfig ├── .github └── workflows │ ├── jupyter.yaml │ ├── pypi_release.yaml │ ├── pytest.yaml │ └── website.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── HEADER ├── LICENSE ├── MANIFEST.in ├── README.md ├── doc ├── README.md ├── _static │ └── css │ │ └── override.css ├── conf.py ├── conventions.rst ├── gen_api.sh ├── gen_table_onedgrids.py ├── gen_table_rtransform.py ├── images │ ├── grid_logo.png │ ├── grid_logo.svg │ ├── grid_logo_website.png │ └── grid_logo_website.svg ├── index.rst ├── installation.rst ├── notebooks │ ├── angular_grid.nblink │ ├── atom_grid.nblink │ ├── atom_grid_construction.nblink │ ├── cubic_grid.nblink │ ├── interpolation_poisson.nblink │ ├── molecular_grid.nblink │ ├── molecular_grid_construction.nblink │ ├── multipole_moments.nblink │ ├── one_dimensional_grids.nblink │ └── quickstart.nblink ├── onedgrids.rst ├── radial_transf.rst ├── table_angular_lebedev.csv ├── table_angular_spherical.csv ├── table_modules.csv ├── table_onedgrids.csv └── table_rtransform.csv ├── examples ├── Angular_grid.ipynb ├── Atom_Grid.ipynb ├── Atom_Grid_Construction.ipynb ├── Cubic_Grids.ipynb ├── He_t.fchk ├── Interpolation_and_Poisson.ipynb ├── JCP_Paper.ipynb ├── Molecular_Grid.ipynb ├── Molecular_Grid_Construction.ipynb ├── Multipole_Moments.ipynb ├── One_dimensional_grids.ipynb ├── Quickstart.ipynb ├── ch2o_q+0.fchk ├── ch2o_q+1.fchk ├── ch2o_q-1.fchk └── h2o.fchk ├── pyproject.toml ├── requirements.txt ├── src └── grid │ ├── __init__.py │ ├── angular.py │ ├── atomgrid.py │ ├── basegrid.py │ ├── becke.py │ ├── cubic.py │ ├── data │ ├── __init__.py │ ├── lebedev │ │ ├── __init__.py │ │ ├── lebedev_101_3470.npz │ │ ├── lebedev_107_3890.npz │ │ ├── lebedev_113_4334.npz │ │ ├── lebedev_119_4802.npz │ │ ├── lebedev_11_50.npz │ │ ├── lebedev_125_5294.npz │ │ ├── lebedev_131_5810.npz │ │ ├── lebedev_13_74.npz │ │ ├── lebedev_15_86.npz │ │ ├── lebedev_17_110.npz │ │ ├── lebedev_19_146.npz │ │ ├── lebedev_21_170.npz │ │ ├── lebedev_23_194.npz │ │ ├── lebedev_25_230.npz │ │ ├── lebedev_27_266.npz │ │ ├── lebedev_29_302.npz │ │ ├── lebedev_31_350.npz │ │ ├── lebedev_35_434.npz │ │ ├── lebedev_3_12.npz │ │ ├── lebedev_3_6.npz │ │ ├── lebedev_3_8.npz │ │ ├── lebedev_41_590.npz │ │ ├── lebedev_47_770.npz │ │ ├── lebedev_53_974.npz │ │ ├── lebedev_59_1202.npz │ │ ├── lebedev_5_14.npz │ │ ├── lebedev_5_18.npz │ │ ├── lebedev_65_1454.npz │ │ ├── lebedev_71_1730.npz │ │ ├── lebedev_77_2030.npz │ │ ├── lebedev_7_26.npz │ │ ├── lebedev_83_2354.npz │ │ ├── lebedev_89_2702.npz │ │ ├── lebedev_95_3074.npz │ │ └── lebedev_9_38.npz │ ├── proatoms │ │ ├── __init__.py │ │ ├── a001.npz │ │ ├── a006.npz │ │ ├── a007.npz │ │ └── a008.npz │ ├── prune_grid │ │ ├── __init__.py │ │ ├── prune_grid_coarse.npz │ │ ├── prune_grid_fine.npz │ │ ├── prune_grid_g1.npz │ │ ├── prune_grid_g2.npz │ │ ├── prune_grid_g3.npz │ │ ├── prune_grid_g4.npz │ │ ├── prune_grid_g5.npz │ │ ├── prune_grid_g6.npz │ │ ├── prune_grid_g7.npz │ │ ├── prune_grid_insane.npz │ │ ├── prune_grid_medium.npz │ │ ├── prune_grid_sg_0.npz │ │ ├── prune_grid_sg_1.npz │ │ ├── prune_grid_sg_2.npz │ │ ├── prune_grid_sg_3.npz │ │ ├── prune_grid_ultrafine.npz │ │ └── prune_grid_veryfine.npz │ ├── spherical_design │ │ ├── __init__.py │ │ ├── spherical_101_5154.npz │ │ ├── spherical_103_5358.npz │ │ ├── spherical_105_5568.npz │ │ ├── spherical_107_5780.npz │ │ ├── spherical_109_5998.npz │ │ ├── spherical_111_6218.npz │ │ ├── spherical_113_6444.npz │ │ ├── spherical_115_6672.npz │ │ ├── spherical_117_6906.npz │ │ ├── spherical_119_7142.npz │ │ ├── spherical_11_70.npz │ │ ├── spherical_121_7384.npz │ │ ├── spherical_123_7628.npz │ │ ├── spherical_125_7878.npz │ │ ├── spherical_127_8130.npz │ │ ├── spherical_129_8388.npz │ │ ├── spherical_131_8648.npz │ │ ├── spherical_133_8914.npz │ │ ├── spherical_135_9182.npz │ │ ├── spherical_137_9456.npz │ │ ├── spherical_139_9732.npz │ │ ├── spherical_13_94.npz │ │ ├── spherical_141_10014.npz │ │ ├── spherical_143_10298.npz │ │ ├── spherical_145_10588.npz │ │ ├── spherical_147_10880.npz │ │ ├── spherical_149_11178.npz │ │ ├── spherical_151_11478.npz │ │ ├── spherical_153_11784.npz │ │ ├── spherical_155_12092.npz │ │ ├── spherical_157_12406.npz │ │ ├── spherical_159_12722.npz │ │ ├── spherical_15_120.npz │ │ ├── spherical_161_13044.npz │ │ ├── spherical_163_13368.npz │ │ ├── spherical_165_13698.npz │ │ ├── spherical_167_14030.npz │ │ ├── spherical_169_14368.npz │ │ ├── spherical_171_14708.npz │ │ ├── spherical_173_15054.npz │ │ ├── spherical_175_15402.npz │ │ ├── spherical_177_15756.npz │ │ ├── spherical_179_16112.npz │ │ ├── spherical_17_156.npz │ │ ├── spherical_181_16474.npz │ │ ├── spherical_183_16838.npz │ │ ├── spherical_185_17208.npz │ │ ├── spherical_187_17580.npz │ │ ├── spherical_189_17958.npz │ │ ├── spherical_191_18338.npz │ │ ├── spherical_193_18724.npz │ │ ├── spherical_195_19112.npz │ │ ├── spherical_197_19506.npz │ │ ├── spherical_199_19902.npz │ │ ├── spherical_19_192.npz │ │ ├── spherical_1_2.npz │ │ ├── spherical_201_20304.npz │ │ ├── spherical_203_20708.npz │ │ ├── spherical_205_21118.npz │ │ ├── spherical_207_21530.npz │ │ ├── spherical_209_21948.npz │ │ ├── spherical_211_22368.npz │ │ ├── spherical_213_22794.npz │ │ ├── spherical_215_23222.npz │ │ ├── spherical_217_23656.npz │ │ ├── spherical_219_24092.npz │ │ ├── spherical_21_234.npz │ │ ├── spherical_221_24534.npz │ │ ├── spherical_223_24978.npz │ │ ├── spherical_225_25428.npz │ │ ├── spherical_227_25880.npz │ │ ├── spherical_229_26338.npz │ │ ├── spherical_231_26798.npz │ │ ├── spherical_233_27264.npz │ │ ├── spherical_235_27732.npz │ │ ├── spherical_237_28206.npz │ │ ├── spherical_239_28682.npz │ │ ├── spherical_23_278.npz │ │ ├── spherical_241_29164.npz │ │ ├── spherical_243_29648.npz │ │ ├── spherical_245_30138.npz │ │ ├── spherical_247_30630.npz │ │ ├── spherical_249_31128.npz │ │ ├── spherical_251_31628.npz │ │ ├── spherical_253_32134.npz │ │ ├── spherical_255_32642.npz │ │ ├── spherical_257_33156.npz │ │ ├── spherical_259_33672.npz │ │ ├── spherical_25_328.npz │ │ ├── spherical_261_34194.npz │ │ ├── spherical_263_34718.npz │ │ ├── spherical_265_35248.npz │ │ ├── spherical_267_35780.npz │ │ ├── spherical_269_36318.npz │ │ ├── spherical_271_36858.npz │ │ ├── spherical_273_37404.npz │ │ ├── spherical_275_37952.npz │ │ ├── spherical_277_38506.npz │ │ ├── spherical_279_39062.npz │ │ ├── spherical_27_380.npz │ │ ├── spherical_281_39624.npz │ │ ├── spherical_283_40188.npz │ │ ├── spherical_285_40758.npz │ │ ├── spherical_287_41330.npz │ │ ├── spherical_289_41908.npz │ │ ├── spherical_291_42488.npz │ │ ├── spherical_293_43074.npz │ │ ├── spherical_295_43662.npz │ │ ├── spherical_297_44256.npz │ │ ├── spherical_299_44852.npz │ │ ├── spherical_29_438.npz │ │ ├── spherical_301_45454.npz │ │ ├── spherical_303_46058.npz │ │ ├── spherical_305_46668.npz │ │ ├── spherical_307_47280.npz │ │ ├── spherical_309_47898.npz │ │ ├── spherical_311_48518.npz │ │ ├── spherical_313_49144.npz │ │ ├── spherical_315_49772.npz │ │ ├── spherical_317_50406.npz │ │ ├── spherical_319_51042.npz │ │ ├── spherical_31_498.npz │ │ ├── spherical_321_51684.npz │ │ ├── spherical_323_52328.npz │ │ ├── spherical_325_52978.npz │ │ ├── spherical_33_564.npz │ │ ├── spherical_35_632.npz │ │ ├── spherical_37_706.npz │ │ ├── spherical_39_782.npz │ │ ├── spherical_3_6.npz │ │ ├── spherical_41_864.npz │ │ ├── spherical_43_948.npz │ │ ├── spherical_45_1038.npz │ │ ├── spherical_47_1130.npz │ │ ├── spherical_49_1228.npz │ │ ├── spherical_51_1328.npz │ │ ├── spherical_53_1434.npz │ │ ├── spherical_55_1542.npz │ │ ├── spherical_57_1656.npz │ │ ├── spherical_59_1772.npz │ │ ├── spherical_5_12.npz │ │ ├── spherical_61_1894.npz │ │ ├── spherical_63_2018.npz │ │ ├── spherical_65_2148.npz │ │ ├── spherical_67_2280.npz │ │ ├── spherical_69_2418.npz │ │ ├── spherical_71_2558.npz │ │ ├── spherical_73_2704.npz │ │ ├── spherical_75_2852.npz │ │ ├── spherical_77_3006.npz │ │ ├── spherical_79_3162.npz │ │ ├── spherical_7_32.npz │ │ ├── spherical_81_3324.npz │ │ ├── spherical_83_3488.npz │ │ ├── spherical_85_3658.npz │ │ ├── spherical_87_3830.npz │ │ ├── spherical_89_4008.npz │ │ ├── spherical_91_4188.npz │ │ ├── spherical_93_4374.npz │ │ ├── spherical_95_4562.npz │ │ ├── spherical_97_4756.npz │ │ ├── spherical_99_4952.npz │ │ └── spherical_9_48.npz │ └── tests │ │ ├── __init__.py │ │ ├── cubegen_ch4_6_gen.cube │ │ └── cubegen_ch4_6_gen_negative.cube │ ├── hirshfeld.py │ ├── molgrid.py │ ├── ngrid.py │ ├── ode.py │ ├── onedgrid.py │ ├── periodicgrid.py │ ├── poisson.py │ ├── rtransform.py │ ├── tests │ ├── __init__.py │ ├── test_angular.py │ ├── test_atomgrid.py │ ├── test_becke.py │ ├── test_cubic.py │ ├── test_grid.py │ ├── test_molgrid.py │ ├── test_ngrid.py │ ├── test_ode.py │ ├── test_onedgrid.py │ ├── test_periodicgrid.py │ ├── test_poisson.py │ ├── test_radial.py │ ├── test_rtransform.py │ ├── test_transform.py │ └── test_utils.py │ └── utils.py └── tox.ini /.editorconfig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.editorconfig -------------------------------------------------------------------------------- /.github/workflows/jupyter.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.github/workflows/jupyter.yaml -------------------------------------------------------------------------------- /.github/workflows/pypi_release.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.github/workflows/pypi_release.yaml -------------------------------------------------------------------------------- /.github/workflows/pytest.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.github/workflows/pytest.yaml -------------------------------------------------------------------------------- /.github/workflows/website.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.github/workflows/website.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.gitignore -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /HEADER: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/HEADER -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/LICENSE -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/MANIFEST.in -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/README.md -------------------------------------------------------------------------------- /doc/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/README.md -------------------------------------------------------------------------------- /doc/_static/css/override.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/_static/css/override.css -------------------------------------------------------------------------------- /doc/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/conf.py -------------------------------------------------------------------------------- /doc/conventions.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/conventions.rst -------------------------------------------------------------------------------- /doc/gen_api.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/gen_api.sh -------------------------------------------------------------------------------- /doc/gen_table_onedgrids.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/gen_table_onedgrids.py -------------------------------------------------------------------------------- /doc/gen_table_rtransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/gen_table_rtransform.py -------------------------------------------------------------------------------- /doc/images/grid_logo.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/images/grid_logo.png -------------------------------------------------------------------------------- /doc/images/grid_logo.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/images/grid_logo.svg -------------------------------------------------------------------------------- /doc/images/grid_logo_website.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/images/grid_logo_website.png -------------------------------------------------------------------------------- /doc/images/grid_logo_website.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/images/grid_logo_website.svg -------------------------------------------------------------------------------- /doc/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/index.rst -------------------------------------------------------------------------------- /doc/installation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/installation.rst -------------------------------------------------------------------------------- /doc/notebooks/angular_grid.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/angular_grid.nblink -------------------------------------------------------------------------------- /doc/notebooks/atom_grid.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/atom_grid.nblink -------------------------------------------------------------------------------- /doc/notebooks/atom_grid_construction.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/atom_grid_construction.nblink -------------------------------------------------------------------------------- /doc/notebooks/cubic_grid.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/cubic_grid.nblink -------------------------------------------------------------------------------- /doc/notebooks/interpolation_poisson.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/interpolation_poisson.nblink -------------------------------------------------------------------------------- /doc/notebooks/molecular_grid.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/molecular_grid.nblink -------------------------------------------------------------------------------- /doc/notebooks/molecular_grid_construction.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/molecular_grid_construction.nblink -------------------------------------------------------------------------------- /doc/notebooks/multipole_moments.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/multipole_moments.nblink -------------------------------------------------------------------------------- /doc/notebooks/one_dimensional_grids.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/one_dimensional_grids.nblink -------------------------------------------------------------------------------- /doc/notebooks/quickstart.nblink: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/notebooks/quickstart.nblink -------------------------------------------------------------------------------- /doc/onedgrids.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/onedgrids.rst -------------------------------------------------------------------------------- /doc/radial_transf.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/radial_transf.rst -------------------------------------------------------------------------------- /doc/table_angular_lebedev.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/table_angular_lebedev.csv -------------------------------------------------------------------------------- /doc/table_angular_spherical.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/table_angular_spherical.csv -------------------------------------------------------------------------------- /doc/table_modules.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/table_modules.csv -------------------------------------------------------------------------------- /doc/table_onedgrids.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/table_onedgrids.csv -------------------------------------------------------------------------------- /doc/table_rtransform.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/doc/table_rtransform.csv -------------------------------------------------------------------------------- /examples/Angular_grid.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Angular_grid.ipynb -------------------------------------------------------------------------------- /examples/Atom_Grid.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Atom_Grid.ipynb -------------------------------------------------------------------------------- /examples/Atom_Grid_Construction.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Atom_Grid_Construction.ipynb -------------------------------------------------------------------------------- /examples/Cubic_Grids.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Cubic_Grids.ipynb -------------------------------------------------------------------------------- /examples/He_t.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/He_t.fchk -------------------------------------------------------------------------------- /examples/Interpolation_and_Poisson.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Interpolation_and_Poisson.ipynb -------------------------------------------------------------------------------- /examples/JCP_Paper.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/JCP_Paper.ipynb -------------------------------------------------------------------------------- /examples/Molecular_Grid.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Molecular_Grid.ipynb -------------------------------------------------------------------------------- /examples/Molecular_Grid_Construction.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Molecular_Grid_Construction.ipynb -------------------------------------------------------------------------------- /examples/Multipole_Moments.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Multipole_Moments.ipynb -------------------------------------------------------------------------------- /examples/One_dimensional_grids.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/One_dimensional_grids.ipynb -------------------------------------------------------------------------------- /examples/Quickstart.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/Quickstart.ipynb -------------------------------------------------------------------------------- /examples/ch2o_q+0.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/ch2o_q+0.fchk -------------------------------------------------------------------------------- /examples/ch2o_q+1.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/ch2o_q+1.fchk -------------------------------------------------------------------------------- /examples/ch2o_q-1.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/ch2o_q-1.fchk -------------------------------------------------------------------------------- /examples/h2o.fchk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/examples/h2o.fchk -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/pyproject.toml -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/requirements.txt -------------------------------------------------------------------------------- /src/grid/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/__init__.py -------------------------------------------------------------------------------- /src/grid/angular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/angular.py -------------------------------------------------------------------------------- /src/grid/atomgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/atomgrid.py -------------------------------------------------------------------------------- /src/grid/basegrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/basegrid.py -------------------------------------------------------------------------------- /src/grid/becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/becke.py -------------------------------------------------------------------------------- /src/grid/cubic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/cubic.py -------------------------------------------------------------------------------- /src/grid/data/__init__.py: -------------------------------------------------------------------------------- 1 | """Init for data folder.""" 2 | -------------------------------------------------------------------------------- /src/grid/data/lebedev/__init__.py: -------------------------------------------------------------------------------- 1 | """Lebedev grid information.""" 2 | -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_101_3470.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_101_3470.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_107_3890.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_107_3890.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_113_4334.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_113_4334.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_119_4802.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_119_4802.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_11_50.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_11_50.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_125_5294.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_125_5294.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_131_5810.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_131_5810.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_13_74.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_13_74.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_15_86.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_15_86.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_17_110.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_17_110.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_19_146.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_19_146.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_21_170.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_21_170.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_23_194.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_23_194.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_25_230.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_25_230.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_27_266.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_27_266.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_29_302.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_29_302.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_31_350.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_31_350.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_35_434.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_35_434.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_3_12.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_3_12.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_3_6.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_3_6.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_3_8.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_3_8.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_41_590.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_41_590.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_47_770.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_47_770.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_53_974.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_53_974.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_59_1202.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_59_1202.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_5_14.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_5_14.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_5_18.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_5_18.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_65_1454.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_65_1454.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_71_1730.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_71_1730.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_77_2030.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_77_2030.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_7_26.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_7_26.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_83_2354.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_83_2354.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_89_2702.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_89_2702.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_95_3074.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_95_3074.npz -------------------------------------------------------------------------------- /src/grid/data/lebedev/lebedev_9_38.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/lebedev/lebedev_9_38.npz -------------------------------------------------------------------------------- /src/grid/data/proatoms/__init__.py: -------------------------------------------------------------------------------- 1 | """Pro-atom Density Values.""" 2 | -------------------------------------------------------------------------------- /src/grid/data/proatoms/a001.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/proatoms/a001.npz -------------------------------------------------------------------------------- /src/grid/data/proatoms/a006.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/proatoms/a006.npz -------------------------------------------------------------------------------- /src/grid/data/proatoms/a007.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/proatoms/a007.npz -------------------------------------------------------------------------------- /src/grid/data/proatoms/a008.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/proatoms/a008.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/__init__.py -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_coarse.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_coarse.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_fine.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_fine.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g1.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g1.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g2.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g2.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g3.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g3.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g4.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g4.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g5.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g5.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g6.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g6.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_g7.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_g7.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_insane.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_insane.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_medium.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_medium.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_sg_0.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_sg_0.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_sg_1.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_sg_1.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_sg_2.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_sg_2.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_sg_3.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_sg_3.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_ultrafine.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_ultrafine.npz -------------------------------------------------------------------------------- /src/grid/data/prune_grid/prune_grid_veryfine.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/prune_grid/prune_grid_veryfine.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/__init__.py -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_101_5154.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_101_5154.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_103_5358.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_103_5358.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_105_5568.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_105_5568.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_107_5780.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_107_5780.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_109_5998.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_109_5998.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_111_6218.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_111_6218.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_113_6444.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_113_6444.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_115_6672.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_115_6672.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_117_6906.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_117_6906.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_119_7142.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_119_7142.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_11_70.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_11_70.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_121_7384.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_121_7384.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_123_7628.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_123_7628.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_125_7878.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_125_7878.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_127_8130.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_127_8130.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_129_8388.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_129_8388.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_131_8648.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_131_8648.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_133_8914.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_133_8914.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_135_9182.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_135_9182.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_137_9456.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_137_9456.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_139_9732.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_139_9732.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_13_94.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_13_94.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_141_10014.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_141_10014.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_143_10298.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_143_10298.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_145_10588.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_145_10588.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_147_10880.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_147_10880.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_149_11178.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_149_11178.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_151_11478.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_151_11478.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_153_11784.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_153_11784.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_155_12092.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_155_12092.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_157_12406.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_157_12406.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_159_12722.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_159_12722.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_15_120.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_15_120.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_161_13044.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_161_13044.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_163_13368.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_163_13368.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_165_13698.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_165_13698.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_167_14030.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_167_14030.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_169_14368.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_169_14368.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_171_14708.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_171_14708.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_173_15054.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_173_15054.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_175_15402.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_175_15402.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_177_15756.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_177_15756.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_179_16112.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_179_16112.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_17_156.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_17_156.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_181_16474.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_181_16474.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_183_16838.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_183_16838.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_185_17208.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_185_17208.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_187_17580.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_187_17580.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_189_17958.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_189_17958.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_191_18338.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_191_18338.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_193_18724.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_193_18724.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_195_19112.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_195_19112.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_197_19506.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_197_19506.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_199_19902.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_199_19902.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_19_192.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_19_192.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_1_2.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_1_2.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_201_20304.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_201_20304.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_203_20708.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_203_20708.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_205_21118.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_205_21118.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_207_21530.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_207_21530.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_209_21948.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_209_21948.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_211_22368.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_211_22368.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_213_22794.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_213_22794.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_215_23222.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_215_23222.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_217_23656.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_217_23656.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_219_24092.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_219_24092.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_21_234.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_21_234.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_221_24534.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_221_24534.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_223_24978.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_223_24978.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_225_25428.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_225_25428.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_227_25880.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_227_25880.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_229_26338.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_229_26338.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_231_26798.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_231_26798.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_233_27264.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_233_27264.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_235_27732.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_235_27732.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_237_28206.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_237_28206.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_239_28682.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_239_28682.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_23_278.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_23_278.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_241_29164.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_241_29164.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_243_29648.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_243_29648.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_245_30138.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_245_30138.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_247_30630.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_247_30630.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_249_31128.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_249_31128.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_251_31628.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_251_31628.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_253_32134.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_253_32134.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_255_32642.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_255_32642.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_257_33156.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_257_33156.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_259_33672.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_259_33672.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_25_328.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_25_328.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_261_34194.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_261_34194.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_263_34718.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_263_34718.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_265_35248.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_265_35248.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_267_35780.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_267_35780.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_269_36318.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_269_36318.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_271_36858.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_271_36858.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_273_37404.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_273_37404.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_275_37952.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_275_37952.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_277_38506.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_277_38506.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_279_39062.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_279_39062.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_27_380.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_27_380.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_281_39624.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_281_39624.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_283_40188.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_283_40188.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_285_40758.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_285_40758.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_287_41330.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_287_41330.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_289_41908.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_289_41908.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_291_42488.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_291_42488.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_293_43074.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_293_43074.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_295_43662.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_295_43662.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_297_44256.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_297_44256.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_299_44852.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_299_44852.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_29_438.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_29_438.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_301_45454.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_301_45454.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_303_46058.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_303_46058.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_305_46668.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_305_46668.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_307_47280.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_307_47280.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_309_47898.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_309_47898.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_311_48518.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_311_48518.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_313_49144.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_313_49144.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_315_49772.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_315_49772.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_317_50406.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_317_50406.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_319_51042.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_319_51042.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_31_498.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_31_498.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_321_51684.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_321_51684.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_323_52328.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_323_52328.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_325_52978.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_325_52978.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_33_564.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_33_564.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_35_632.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_35_632.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_37_706.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_37_706.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_39_782.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_39_782.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_3_6.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_3_6.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_41_864.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_41_864.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_43_948.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_43_948.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_45_1038.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_45_1038.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_47_1130.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_47_1130.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_49_1228.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_49_1228.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_51_1328.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_51_1328.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_53_1434.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_53_1434.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_55_1542.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_55_1542.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_57_1656.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_57_1656.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_59_1772.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_59_1772.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_5_12.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_5_12.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_61_1894.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_61_1894.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_63_2018.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_63_2018.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_65_2148.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_65_2148.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_67_2280.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_67_2280.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_69_2418.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_69_2418.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_71_2558.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_71_2558.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_73_2704.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_73_2704.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_75_2852.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_75_2852.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_77_3006.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_77_3006.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_79_3162.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_79_3162.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_7_32.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_7_32.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_81_3324.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_81_3324.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_83_3488.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_83_3488.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_85_3658.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_85_3658.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_87_3830.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_87_3830.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_89_4008.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_89_4008.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_91_4188.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_91_4188.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_93_4374.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_93_4374.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_95_4562.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_95_4562.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_97_4756.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_97_4756.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_99_4952.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_99_4952.npz -------------------------------------------------------------------------------- /src/grid/data/spherical_design/spherical_9_48.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/spherical_design/spherical_9_48.npz -------------------------------------------------------------------------------- /src/grid/data/tests/__init__.py: -------------------------------------------------------------------------------- 1 | """Initialize tests data folder.""" 2 | -------------------------------------------------------------------------------- /src/grid/data/tests/cubegen_ch4_6_gen.cube: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/tests/cubegen_ch4_6_gen.cube -------------------------------------------------------------------------------- /src/grid/data/tests/cubegen_ch4_6_gen_negative.cube: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/data/tests/cubegen_ch4_6_gen_negative.cube -------------------------------------------------------------------------------- /src/grid/hirshfeld.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/hirshfeld.py -------------------------------------------------------------------------------- /src/grid/molgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/molgrid.py -------------------------------------------------------------------------------- /src/grid/ngrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/ngrid.py -------------------------------------------------------------------------------- /src/grid/ode.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/ode.py -------------------------------------------------------------------------------- /src/grid/onedgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/onedgrid.py -------------------------------------------------------------------------------- /src/grid/periodicgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/periodicgrid.py -------------------------------------------------------------------------------- /src/grid/poisson.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/poisson.py -------------------------------------------------------------------------------- /src/grid/rtransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/rtransform.py -------------------------------------------------------------------------------- /src/grid/tests/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/__init__.py -------------------------------------------------------------------------------- /src/grid/tests/test_angular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_angular.py -------------------------------------------------------------------------------- /src/grid/tests/test_atomgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_atomgrid.py -------------------------------------------------------------------------------- /src/grid/tests/test_becke.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_becke.py -------------------------------------------------------------------------------- /src/grid/tests/test_cubic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_cubic.py -------------------------------------------------------------------------------- /src/grid/tests/test_grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_grid.py -------------------------------------------------------------------------------- /src/grid/tests/test_molgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_molgrid.py -------------------------------------------------------------------------------- /src/grid/tests/test_ngrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_ngrid.py -------------------------------------------------------------------------------- /src/grid/tests/test_ode.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_ode.py -------------------------------------------------------------------------------- /src/grid/tests/test_onedgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_onedgrid.py -------------------------------------------------------------------------------- /src/grid/tests/test_periodicgrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_periodicgrid.py -------------------------------------------------------------------------------- /src/grid/tests/test_poisson.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_poisson.py -------------------------------------------------------------------------------- /src/grid/tests/test_radial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_radial.py -------------------------------------------------------------------------------- /src/grid/tests/test_rtransform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_rtransform.py -------------------------------------------------------------------------------- /src/grid/tests/test_transform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_transform.py -------------------------------------------------------------------------------- /src/grid/tests/test_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/tests/test_utils.py -------------------------------------------------------------------------------- /src/grid/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/src/grid/utils.py -------------------------------------------------------------------------------- /tox.ini: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/grid/HEAD/tox.ini --------------------------------------------------------------------------------