iodata.test package

Subpackages

• iodata.test.data package
  • Module contents

Submodules

• iodata.test.common module
  • check_orthonormal()
  • compare_mols()
  • compute_1rdm()
  • compute_mulliken_charges()
  • create_generalized()
  • load_one_warning()
  • truncated_file()
• iodata.test.test_api module
  • test_dump_many_generator()
  • test_dump_many_missing_attribute_first()
  • test_dump_many_missing_attribute_second()
  • test_dump_one_missing_attribute_no_file()
  • test_empty_dump_many_no_file()
• iodata.test.test_attrutils module
  • FooBar
    • FooBar.__init__()
    • FooBar.spam
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    • NoName0.__init__()
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  • test_convert_array_to_assign()
  • test_convert_array_to_init()
  • test_validate_shape_assign()
  • test_validate_shape_exceptions()
  • test_validate_shape_init()
• iodata.test.test_basis module
  • test_angmom_its()
  • test_angmom_sti()
  • test_angmom_sti_uppercase()
  • test_conventions()
  • test_convert_convention_obasis()
  • test_convert_convention_shell()
  • test_convert_exceptions()
  • test_get_segmented()
  • test_iter_cart_alphabet()
  • test_nbasis1()
  • test_shell_exceptions()
  • test_shell_info_propertes()
  • test_shell_validators()
• iodata.test.test_charmm module
  • test_load_crambin()
• iodata.test.test_chgcar module
  • test_load_chgcar_oxygen()
  • test_load_chgcar_water()
• iodata.test.test_cli module
  • test_convert_many_autofmt()
  • test_convert_many_manfmt()
  • test_convert_one_autofmt()
  • test_convert_one_manfmt()
  • test_script_many_autofmt()
  • test_script_many_manfmt()
  • test_script_one_autofmt()
  • test_script_one_manfmt()
• iodata.test.test_cp2klog module
  • test_atom_o_rks()
  • test_atom_si_uks()
  • test_carbon_gs_ae_contracted()
  • test_carbon_gs_ae_uncontracted()
  • test_carbon_gs_pp_contracted()
  • test_carbon_gs_pp_uncontracted()
  • test_carbon_sc_ae_contracted()
  • test_carbon_sc_ae_uncontracted()
  • test_carbon_sc_pp_contracted()
  • test_carbon_sc_pp_uncontracted()
  • test_errors()
• iodata.test.test_cube module
  • test_load_aelta()
  • test_load_dump_ch4_6points()
  • test_load_dump_h2o_5points()
  • test_load_dump_load_aelta()
  • test_load_dump_nh3_7points()
• iodata.test.test_extxyz module
  • test_load_fcc_extended()
  • test_load_many_extended()
  • test_load_mgo()
• iodata.test.test_fchk module
  • check_load_azirine()
  • check_load_dump_consistency()
  • check_load_nitrogen()
  • check_normalization_dm_azirine()
  • check_trj_basics()
  • load_fchk_helper()
  • load_fchk_trj_helper()
  • test_atfrozen()
  • test_atgradient()
  • test_athessian()
  • test_atmasses()
  • test_dump_fchk_from_molden()
  • test_dump_fchk_from_molekel()
  • test_dump_fchk_from_wfn()
  • test_dump_fchk_from_wfn_fci_lif()
  • test_dump_fchk_from_wfn_fci_lih_cation()
  • test_dump_fchk_from_wfx()
  • test_dump_fchk_from_wfx_lih_cisd_cation()
  • test_generalized()
  • test_load_azirine_cc()
  • test_load_azirine_ci()
  • test_load_azirine_mp2()
  • test_load_azirine_mp3()
  • test_load_dump_consistence_fchk()
  • test_load_fchk_ch3_rohf_g03()
  • test_load_fchk_ghost_atoms()
  • test_load_fchk_h_sto3g_num()
  • test_load_fchk_hf_sto3g_num()
  • test_load_fchk_hf_water_atcharges()
  • test_load_fchk_lih_321g_hf()
  • test_load_fchk_nonexistent()
  • test_load_fchk_o2_cc_pvtz_cart_num()
  • test_load_fchk_o2_cc_pvtz_pure_num()
  • test_load_fchk_water_sto3g_hf()
  • test_load_fchk_water_sto3g_hf_qchem()
  • test_load_monosilicic_acid_hf_lan()
  • test_load_nbasis_indep()
  • test_load_nitrogen_cc()
  • test_load_nitrogen_ci()
  • test_load_nitrogen_mp2()
  • test_load_nitrogen_mp3()
  • test_load_water_hfs_321g()
  • test_nelec_charge()
  • test_normalization_dm_azirine_cc()
  • test_normalization_dm_azirine_ci()
  • test_normalization_dm_azirine_mp2()
  • test_normalization_dm_azirine_mp3()
  • test_peroxide_irc()
  • test_peroxide_opt()
  • test_peroxide_relaxed_scan()
  • test_peroxide_tsopt()
  • test_spinpol()
• iodata.test.test_fcidump module
  • test_dump_load_fcidimp_consistency_ao()
  • test_load_fcidump_molpro_h2()
  • test_load_fcidump_psi4_h2()
• iodata.test.test_gamess module
  • test_load_one_gamess_punch()
• iodata.test.test_gaussianinput module
  • check_water()
  • test_load_error()
  • test_load_multi_link()
  • test_load_multi_route()
  • test_load_multi_title()
  • test_load_water_com()
  • test_load_water_gjf()
• iodata.test.test_gaussianlog module
  • load_log_helper()
  • test_load_operators_water_ccpvdz_pure_hf_g03()
  • test_load_operators_water_sto3g_hf_g03()
• iodata.test.test_gromacs module
  • check_water()
  • test_load_many()
  • test_load_water()
• iodata.test.test_inputs module
  • check_load_input_and_compare()
  • test_input_gaussian_atom_line()
  • test_input_gaussian_from_fchk()
  • test_input_gaussian_from_iodata()
  • test_input_gaussian_from_xyz()
  • test_input_orca_from_iodata()
  • test_input_orca_from_molden()
  • test_input_orca_from_xyz()
• iodata.test.test_iodata module
  • test_charge_nelec1()
  • test_charge_nelec10()
  • test_charge_nelec11()
  • test_charge_nelec12()
  • test_charge_nelec13()
  • test_charge_nelec14()
  • test_charge_nelec15()
  • test_charge_nelec2()
  • test_charge_nelec3()
  • test_charge_nelec4()
  • test_charge_nelec5()
  • test_charge_nelec6()
  • test_charge_nelec7()
  • test_charge_nelec8()
  • test_charge_nelec9()
  • test_derived1()
  • test_derived2()
  • test_dm_ch3_rohf_g03()
  • test_dm_lih_sto3g_hf()
  • test_dm_water_sto3g_hf()
  • test_natom()
  • test_spinpol1()
  • test_spinpol2()
  • test_typecheck()
  • test_typecheck_raises()
  • test_undefined()
  • test_unknown_format()
• iodata.test.test_json module
  • test_bad_qcschema_files()
  • test_ghost()
  • test_inout_molssi_qcschema_molecule()
  • test_inout_qcschema_input()
  • test_inout_qcschema_molecule()
  • test_inout_qcschema_output()
  • test_molssi_qcschema_molecule()
  • test_passthrough_qcschema_input()
  • test_passthrough_qcschema_molecule()
  • test_qcschema_input()
  • test_qcschema_molecule()
  • test_qcschema_output()
• iodata.test.test_locpot module
  • test_load_locpot_oxygen()
• iodata.test.test_mol2 module
  • check_example()
  • check_load_dump_consistency()
  • test_bondtypes_benzene()
  • test_load_dump_consistency()
  • test_load_dump_many_consistency()
  • test_load_dump_wrong_bond_num()
  • test_load_many()
  • test_load_water_bonds_warning()
  • test_mol2_formaterror()
  • test_mol2_load_one()
  • test_mol2_symbol()
• iodata.test.test_molden module
  • test_generalized()
  • test_load_be_cisd_321g_psi4()
  • test_load_dump_consistency()
  • test_load_molden_cfour()
  • test_load_molden_f()
  • test_load_molden_h2o_6_31g_d_cart_psi4()
  • test_load_molden_h2o_orca()
  • test_load_molden_he2_ghost_psi4_1()
  • test_load_molden_high_am_orca()
  • test_load_molden_high_am_psi4()
  • test_load_molden_li2_orca()
  • test_load_molden_li2_orca_huge_threshold()
  • test_load_molden_low_nh3_molden_cart()
  • test_load_molden_neon_turbomole()
  • test_load_molden_nh3_aug_cc_pvqz_cart_psi4()
  • test_load_molden_nh3_molden_cart()
  • test_load_molden_nh3_molden_pure()
  • test_load_molden_nh3_molpro2012()
  • test_load_molden_nh3_orca()
  • test_load_molden_nh3_psi4()
  • test_load_molden_nh3_psi4_1()
  • test_load_molden_nh3_turbomole()
• iodata.test.test_molekel module
  • check_load_dump_consistency()
  • compare_mols_diff_formats()
  • test_generalized()
  • test_load_dump_consistency()
  • test_load_mkl_ethanol()
  • test_load_mkl_h2()
  • test_load_mkl_h2_huge_threshold()
  • test_load_mkl_li2()
• iodata.test.test_mwfn module
  • load_helper()
  • test_load_mwfn_ch3_hf_g03()
  • test_load_mwfn_ch3_rohf_g03()
  • test_load_mwfn_he_spdfgh_g03()
  • test_nelec_charge()
• iodata.test.test_orbitals module
  • test_generalized_coeffs()
  • test_generalized_empty()
  • test_generalized_energies()
  • test_generalized_irreps()
  • test_generalized_occs()
  • test_generalized_occs_aminusb()
  • test_restricted_coeffs()
  • test_restricted_empty()
  • test_restricted_energies()
  • test_restricted_irreps()
  • test_restricted_occs()
  • test_restricted_occs_aminusb()
  • test_unrestricted_coeffs()
  • test_unrestricted_empty()
  • test_unrestricted_energies()
  • test_unrestricted_irreps()
  • test_unrestricted_occs()
  • test_unrestricted_occs_aminusb()
  • test_wrong_kind()
• iodata.test.test_orcalog module
  • test_load_water_number()
• iodata.test.test_overlap module
  • test_factorial2_float_arguments()
  • test_factorial2_float_array_argument()
  • test_factorial2_integer_arguments()
  • test_factorial2_integer_array_argument()
  • test_load_fchk_hf_sto3g_num()
  • test_load_fchk_o2_cc_pvtz_cart_num()
  • test_load_fchk_o2_cc_pvtz_pure_num()
  • test_normalization_basics_generalized()
  • test_normalization_basics_segmented()
  • test_overlap_l1()
  • test_overlap_two_basis_different()
  • test_overlap_two_basis_exceptions()
  • test_overlap_two_basis_same()
• iodata.test.test_pdb module
  • check_water()
  • test_indomethacin_dimer()
  • test_load_2bcw()
  • test_load_ch5plus_bonds()
  • test_load_dump_consistency()
  • test_load_dump_many_consistency()
  • test_load_dump_xyz_consistency()
  • test_load_many()
  • test_load_peptide_2luv()
  • test_load_water()
  • test_load_water_no_end()
• iodata.test.test_poscar module
  • test_load_dump_consistency()
  • test_load_poscar_cubicbn_cartesian()
  • test_load_poscar_cubicbn_direct()
  • test_load_poscar_water()
• iodata.test.test_qchemlog module
  • test_load_one_h2o_dimer_eda2()
  • test_load_one_qchemlog_freq()
  • test_load_qchemlog_low_h2o()
  • test_load_qchemlog_low_qchemlog_h2o_dimer_eda2()
• iodata.test.test_sdf module
  • check_example()
  • check_load_dump_consistency()
  • test_load_dump_consistency()
  • test_load_dump_many_consistency()
  • test_load_many()
  • test_sdf_formaterror()
  • test_sdf_load_one_example()
  • test_sdf_load_one_formamide()
  • test_v2000_check()
• iodata.test.test_utils module
  • test_amu()
  • test_strtobool()
• iodata.test.test_wfn module
  • check_load_dump_consistency()
  • check_wfn()
  • helper_load_wfn_low()
  • test_dump_one_pure_functions()
  • test_generalized()
  • test_load_dump_consistency()
  • test_load_dump_consistency_from_fchk_h2o()
  • test_load_dump_consistency_from_molden_nh3()
  • test_load_one_cah110_hf_sto3g_g09()
  • test_load_one_lih_cation_cisd()
  • test_load_one_lih_cation_rohf()
  • test_load_one_lih_cation_uhf()
  • test_load_wfn_h2_ccpvqz_virtual()
  • test_load_wfn_h2o_sto3g()
  • test_load_wfn_h2o_sto3g_decontracted()
  • test_load_wfn_li_sp()
  • test_load_wfn_li_sp_virtual()
  • test_load_wfn_lif_fci()
  • test_load_wfn_lih_cation_fci()
  • test_load_wfn_low_h2o()
  • test_load_wfn_low_he_s()
  • test_load_wfn_o2()
  • test_load_wfn_o2_virtual()
• iodata.test.test_wfx module
  • check_load_dump_consistency()
  • compare_mulliken_charges()
  • helper_load_data_wfx()
  • test_dump_one()
  • test_dump_one_from_molden_neon()
  • test_dump_one_match()
  • test_dump_one_pure_functions()
  • test_generalized()
  • test_load_data_wfx_h2()
  • test_load_data_wfx_h2o_error()
  • test_load_data_wfx_water()
  • test_load_dump_consistency_h2()
  • test_load_dump_consistency_lih_cation_cisd()
  • test_load_dump_consistency_lih_cation_rohf()
  • test_load_dump_consistency_lih_cation_uhf()
  • test_load_dump_consistency_water()
  • test_load_one_h2()
  • test_load_one_h2o()
  • test_load_one_lih_cation_cisd()
  • test_load_one_lih_cation_rohf()
  • test_load_one_lih_cation_uhf()
  • test_load_truncated_h2o()
  • test_parse_wfx_missing_tag_h2o()
• iodata.test.test_xyz module
  • check_load_dump_consistency()
  • check_water()
  • test_dump_xyz_fcc()
  • test_dump_xyz_water_element()
  • test_dump_xyz_water_number()
  • test_load_dump_consistency()
  • test_load_dump_many_consistency()
  • test_load_fcc_columns()
  • test_load_many()
  • test_load_many_dataset_emptylines()
  • test_load_water_element()
  • test_load_water_number()

Module contents