MANIFEST.in
README.rst
setup.py
iodata/__init__.py
iodata/cp2k.py
iodata/cube.py
iodata/gaussian.py
iodata/iodata.py
iodata/molden.py
iodata/molekel.py
iodata/molpro.py
iodata/overlap.py
iodata/overlap_accel.pyx
iodata/overlap_helper.py
iodata/periodic.py
iodata/utils.py
iodata/vasp.py
iodata/version.py
iodata/wfn.py
iodata/xyz.py
iodata.egg-info/PKG-INFO
iodata.egg-info/SOURCES.txt
iodata.egg-info/dependency_links.txt
iodata.egg-info/not-zip-safe
iodata.egg-info/requires.txt
iodata.egg-info/top_level.txt
iodata/test/__init__.py
iodata/test/common.py
iodata/test/mulliken.py
iodata/test/test_cp2k.py
iodata/test/test_cube.py
iodata/test/test_gaussian.py
iodata/test/test_iodata.py
iodata/test/test_molden.py
iodata/test/test_molekel.py
iodata/test/test_molpro.py
iodata/test/test_overlap.py
iodata/test/test_vasp.py
iodata/test/test_wfn.py
iodata/test/test_xyz.py
iodata/test/cached/2h-azirine-cc.fchk
iodata/test/cached/2h-azirine-ci.fchk
iodata/test/cached/2h-azirine-mp2.fchk
iodata/test/cached/2h-azirine-mp3.fchk
iodata/test/cached/CHGCAR.oxygen
iodata/test/cached/CHGCAR.water
iodata/test/cached/F.molden
iodata/test/cached/FCIDUMP.molpro.h2
iodata/test/cached/FCIDUMP.psi4.h2
iodata/test/cached/LOCPOT.oxygen
iodata/test/cached/POSCAR.cubicbn_cartesian
iodata/test/cached/POSCAR.cubicbn_direct
iodata/test/cached/POSCAR.water
iodata/test/cached/aelta.cube
iodata/test/cached/atom_om2.cp2k.out
iodata/test/cached/atom_si.cp2k.out
iodata/test/cached/carbon_gs_ae_contracted.cp2k.out
iodata/test/cached/carbon_gs_ae_uncontracted.cp2k.out
iodata/test/cached/carbon_gs_pp_contracted.cp2k.out
iodata/test/cached/carbon_gs_pp_uncontracted.cp2k.out
iodata/test/cached/carbon_sc_ae_contracted.cp2k.out
iodata/test/cached/carbon_sc_ae_uncontracted.cp2k.out
iodata/test/cached/carbon_sc_pp_contracted.cp2k.out
iodata/test/cached/carbon_sc_pp_uncontracted.cp2k.out
iodata/test/cached/ch3_hf_sto3g.fchk
iodata/test/cached/ch3_rohf_sto3g_g03.fchk
iodata/test/cached/ethanol.mkl
iodata/test/cached/h2_ccpvqz.wfn
iodata/test/cached/h2_sto3g.mkl
iodata/test/cached/h2o.molden.input
iodata/test/cached/h2o_sto3g.fchk
iodata/test/cached/h2o_sto3g.wfn
iodata/test/cached/h2o_sto3g_decontracted.wfn
iodata/test/cached/h_sto3g.fchk
iodata/test/cached/he2_ghost_psi4_1.0.molden
iodata/test/cached/he_d_orbital.wfn
iodata/test/cached/he_p_orbital.wfn
iodata/test/cached/he_s_orbital.fchk
iodata/test/cached/he_s_orbital.wfn
iodata/test/cached/he_s_virtual.fchk
iodata/test/cached/he_s_virtual.wfn
iodata/test/cached/he_sp_orbital.fchk
iodata/test/cached/he_sp_orbital.wfn
iodata/test/cached/he_spd_orbital.fchk
iodata/test/cached/he_spd_orbital.wfn
iodata/test/cached/he_spdf_orbital.fchk
iodata/test/cached/he_spdf_orbital.wfn
iodata/test/cached/he_spdfgh_orbital.fchk
iodata/test/cached/he_spdfgh_orbital.wfn
iodata/test/cached/he_spdfgh_virtual.fchk
iodata/test/cached/he_spdfgh_virtual.wfn
iodata/test/cached/hf_sto3g.fchk
iodata/test/cached/li2.mkl
iodata/test/cached/li2.molden.input
iodata/test/cached/li_h_3-21G_hf_g09.fchk
iodata/test/cached/li_sp_orbital.wfn
iodata/test/cached/li_sp_virtual.wfn
iodata/test/cached/lif_fci.wfn
iodata/test/cached/lih_cation_fci.wfn
iodata/test/cached/load_fchk_hf_sto3g_num.npy
iodata/test/cached/load_fchk_o2_cc_pvtz_cart_num.npy
iodata/test/cached/load_fchk_o2_cc_pvtz_pure_num.npy
iodata/test/cached/monosilicic_acid_hf_lan.fchk
iodata/test/cached/neon_turbomole_def2-qzvp.molden
iodata/test/cached/nh3_molden_cart.molden
iodata/test/cached/nh3_molden_pure.molden
iodata/test/cached/nh3_molpro2012.molden
iodata/test/cached/nh3_orca.molden
iodata/test/cached/nh3_psi4.molden
iodata/test/cached/nh3_psi4_1.0.molden
iodata/test/cached/nh3_turbomole.molden
iodata/test/cached/nitrogen-cc.fchk
iodata/test/cached/nitrogen-ci.fchk
iodata/test/cached/nitrogen-mp2.fchk
iodata/test/cached/nitrogen-mp3.fchk
iodata/test/cached/o2_cc_pvtz_cart.fchk
iodata/test/cached/o2_cc_pvtz_pure.fchk
iodata/test/cached/o2_uhf.wfn
iodata/test/cached/o2_uhf_virtual.wfn
iodata/test/cached/psi4_h2_one.npy
iodata/test/cached/psi4_h2_two.npy
iodata/test/cached/water.xyz
iodata/test/cached/water_ccpvdz_pure_hf_g03.fchk
iodata/test/cached/water_ccpvdz_pure_hf_g03.log
iodata/test/cached/water_dimer_ghost.fchk
iodata/test/cached/water_element.xyz
iodata/test/cached/water_hfs_321g.fchk
iodata/test/cached/water_number.xyz
iodata/test/cached/water_sto3g_hf_g03.fchk
iodata/test/cached/water_sto3g_hf_g03.log