iodata.test package

Subpackages

• iodata.test.data package
  • Module contents

Submodules

• iodata.test.common module
• iodata.test.test_attrutils module
• iodata.test.test_basis module
• 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
• 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
• 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_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
• iodata.test.test_json module
• iodata.test.test_locpot module
  • test_load_locpot_oxygen()
• iodata.test.test_mol2 module
• iodata.test.test_molden module
• iodata.test.test_molekel module
• 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
• iodata.test.test_orcalog module
  • test_load_water_number()
• iodata.test.test_overlap module
• iodata.test.test_pdb module
• 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
• iodata.test.test_utils module
  • test_amu()
• iodata.test.test_wfn module
• iodata.test.test_wfx module
• 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