MANIFEST.in
README.rst
setup.py
iodata/__init__.py
iodata/__main__.py
iodata/api.py
iodata/basis.py
iodata/docstrings.py
iodata/iodata.py
iodata/orbitals.py
iodata/overlap.py
iodata/overlap_cartpure.py
iodata/periodic.py
iodata/utils.py
iodata/version.py
iodata/formats/__init__.py
iodata/formats/charmm.py
iodata/formats/chgcar.py
iodata/formats/cp2klog.py
iodata/formats/cube.py
iodata/formats/fchk.py
iodata/formats/fcidump.py
iodata/formats/gaussianlog.py
iodata/formats/gromacs.py
iodata/formats/locpot.py
iodata/formats/mol2.py
iodata/formats/molden.py
iodata/formats/molekel.py
iodata/formats/orcalog.py
iodata/formats/pdb.py
iodata/formats/poscar.py
iodata/formats/qchemlog.py
iodata/formats/sdf.py
iodata/formats/wfn.py
iodata/formats/wfx.py
iodata/formats/xyz.py
iodata/test/__init__.py
iodata/test/common.py
iodata/test/test_basis.py
iodata/test/test_charmm.py
iodata/test/test_chgcar.py
iodata/test/test_cli.py
iodata/test/test_cp2klog.py
iodata/test/test_cube.py
iodata/test/test_fchk.py
iodata/test/test_fcidump.py
iodata/test/test_gaussianlog.py
iodata/test/test_gromacs.py
iodata/test/test_iodata.py
iodata/test/test_locpot.py
iodata/test/test_mol2.py
iodata/test/test_molden.py
iodata/test/test_molekel.py
iodata/test/test_orcalog.py
iodata/test/test_overlap.py
iodata/test/test_pdb.py
iodata/test/test_poscar.py
iodata/test/test_qchemlog.py
iodata/test/test_sdf.py
iodata/test/test_utils.py
iodata/test/test_wfn.py
iodata/test/test_wfx.py
iodata/test/test_xyz.py
iodata/test/data/2h-azirine-cc.fchk
iodata/test/data/2h-azirine-ci.fchk
iodata/test/data/2h-azirine-mp2.fchk
iodata/test/data/2h-azirine-mp3.fchk
iodata/test/data/2luv.pdb
iodata/test/data/CHGCAR.oxygen
iodata/test/data/CHGCAR.water
iodata/test/data/F.molden
iodata/test/data/FCIDUMP.molpro.h2
iodata/test/data/FCIDUMP.psi4.h2
iodata/test/data/LOCPOT.oxygen
iodata/test/data/POSCAR.cubicbn_cartesian
iodata/test/data/POSCAR.cubicbn_direct
iodata/test/data/POSCAR.water
iodata/test/data/__init__.py
iodata/test/data/aelta.cube
iodata/test/data/al_fcc.xyz
iodata/test/data/atom_om2.cp2k.out
iodata/test/data/atom_si.cp2k.out
iodata/test/data/caffeine.mol2
iodata/test/data/cah110_hf_sto3g_g09.wfn
iodata/test/data/cah110_hf_sto3g_g09.wfx
iodata/test/data/carbon_gs_ae_contracted.cp2k.out
iodata/test/data/carbon_gs_ae_uncontracted.cp2k.out
iodata/test/data/carbon_gs_pp_contracted.cp2k.out
iodata/test/data/carbon_gs_pp_uncontracted.cp2k.out
iodata/test/data/carbon_sc_ae_contracted.cp2k.out
iodata/test/data/carbon_sc_ae_uncontracted.cp2k.out
iodata/test/data/carbon_sc_pp_contracted.cp2k.out
iodata/test/data/carbon_sc_pp_uncontracted.cp2k.out
iodata/test/data/ch3_hf_sto3g.fchk
iodata/test/data/ch3_rohf_sto3g_g03.fchk
iodata/test/data/crambin.crd
iodata/test/data/cubegen_ch4_6points.cube
iodata/test/data/cubegen_h2o_5points.cube
iodata/test/data/cubegen_nh3_7points.cube
iodata/test/data/dataset_blanklines.xyz
iodata/test/data/ethanol.mkl
iodata/test/data/example.sdf
iodata/test/data/h2_ccpvqz.wfn
iodata/test/data/h2_sto3g.mkl
iodata/test/data/h2_ub3lyp_ccpvtz.wfx
iodata/test/data/h2o.molden.input
iodata/test/data/h2o_error.wfx
iodata/test/data/h2o_psi4_1.3.2_6-31G_d_cart.molden
iodata/test/data/h2o_sto3g.fchk
iodata/test/data/h2o_sto3g.wfn
iodata/test/data/h2o_sto3g_decontracted.wfn
iodata/test/data/h_sto3g.fchk
iodata/test/data/he2_ghost_psi4_1.0.molden
iodata/test/data/he_d_orbital.wfn
iodata/test/data/he_p_orbital.wfn
iodata/test/data/he_s_orbital.fchk
iodata/test/data/he_s_orbital.wfn
iodata/test/data/he_s_virtual.fchk
iodata/test/data/he_s_virtual.wfn
iodata/test/data/he_sp_orbital.fchk
iodata/test/data/he_sp_orbital.wfn
iodata/test/data/he_spd_orbital.fchk
iodata/test/data/he_spd_orbital.wfn
iodata/test/data/he_spdf_orbital.fchk
iodata/test/data/he_spdf_orbital.wfn
iodata/test/data/he_spdfgh_orbital.fchk
iodata/test/data/he_spdfgh_orbital.wfn
iodata/test/data/he_spdfgh_virtual.fchk
iodata/test/data/he_spdfgh_virtual.wfn
iodata/test/data/hf_sto3g.fchk
iodata/test/data/li2.mkl
iodata/test/data/li2.molden.input
iodata/test/data/li2_g09_nbasis_indep.fchk
iodata/test/data/li_h_3-21G_hf_g09.fchk
iodata/test/data/li_sp_orbital.wfn
iodata/test/data/li_sp_virtual.wfn
iodata/test/data/lif_fci.wfn
iodata/test/data/lih_cation_cisd.wfn
iodata/test/data/lih_cation_cisd.wfx
iodata/test/data/lih_cation_fci.wfn
iodata/test/data/lih_cation_rohf.wfn
iodata/test/data/lih_cation_rohf.wfx
iodata/test/data/lih_cation_uhf.wfn
iodata/test/data/lih_cation_uhf.wfx
iodata/test/data/load_fchk_hf_sto3g_num.npy
iodata/test/data/load_fchk_o2_cc_pvtz_cart_num.npy
iodata/test/data/load_fchk_o2_cc_pvtz_pure_num.npy
iodata/test/data/monosilicic_acid_hf_lan.fchk
iodata/test/data/neon_turbomole_def2-qzvp.molden
iodata/test/data/nh3_molden_cart.molden
iodata/test/data/nh3_molden_pure.molden
iodata/test/data/nh3_molpro2012.molden
iodata/test/data/nh3_orca.molden
iodata/test/data/nh3_psi4.molden
iodata/test/data/nh3_psi4_1.0.molden
iodata/test/data/nh3_psi4_1.3.2_aug_cc_pvqz_cart.molden
iodata/test/data/nh3_turbomole.molden
iodata/test/data/nitrogen-cc.fchk
iodata/test/data/nitrogen-ci.fchk
iodata/test/data/nitrogen-mp2.fchk
iodata/test/data/nitrogen-mp3.fchk
iodata/test/data/o2_cc_pvtz_cart.fchk
iodata/test/data/o2_cc_pvtz_pure.fchk
iodata/test/data/o2_uhf.wfn
iodata/test/data/o2_uhf_virtual.wfn
iodata/test/data/orca_cuh_cc_pvqz_pure.molden
iodata/test/data/orca_zn_cc_pvqz_pure.molden
iodata/test/data/peroxide_irc.fchk
iodata/test/data/peroxide_opt.fchk
iodata/test/data/peroxide_relaxed_scan.fchk
iodata/test/data/peroxide_tsopt.fchk
iodata/test/data/psi4_cuh_cc_pvqz_pure.molden
iodata/test/data/psi4_h2_one.npy
iodata/test/data/psi4_h2_two.npy
iodata/test/data/psi4_mn_cc_pvqz_pure.molden
iodata/test/data/psi4_zn_cc_pvqz_pure.molden
iodata/test/data/silioh3.mol2
iodata/test/data/water.gro
iodata/test/data/water.pdb
iodata/test/data/water.xyz
iodata/test/data/water2.gro
iodata/test/data/water_ccpvdz_pure_hf_g03.fchk
iodata/test/data/water_ccpvdz_pure_hf_g03.log
iodata/test/data/water_dimer_ghost.fchk
iodata/test/data/water_element.xyz
iodata/test/data/water_hf_ccpvtz_freq_qchem.out
iodata/test/data/water_hfs_321g.fchk
iodata/test/data/water_number.xyz
iodata/test/data/water_orca.out
iodata/test/data/water_sto3g_hf.wfx
iodata/test/data/water_sto3g_hf_g03.fchk
iodata/test/data/water_sto3g_hf_g03.log
iodata/test/data/water_trajectory.pdb
iodata/test/data/water_trajectory.xyz
qc_iodata.egg-info/PKG-INFO
qc_iodata.egg-info/SOURCES.txt
qc_iodata.egg-info/dependency_links.txt
qc_iodata.egg-info/entry_points.txt
qc_iodata.egg-info/requires.txt
qc_iodata.egg-info/top_level.txt