iodata package

Subpackages

• iodata.formats package
  • Submodules
    • iodata.formats.charmm module
      • load_one()
    • iodata.formats.chgcar module
      • load_one()
    • iodata.formats.cp2klog module
      • load_one()
    • iodata.formats.cube module
      • dump_one()
      • load_one()
    • iodata.formats.extxyz module
      • load_many()
      • load_one()
    • iodata.formats.fchk module
      • dump_one()
      • load_many()
      • load_one()
      • prepare_dump()
    • iodata.formats.fcidump module
      • dump_one()
      • load_one()
    • iodata.formats.gamess module
      • load_one()
    • iodata.formats.gaussianinput module
      • load_one()
    • iodata.formats.gaussianlog module
      • load_one()
    • iodata.formats.gromacs module
      • load_many()
      • load_one()
    • iodata.formats.json_qcschema module
      • General Usage
      • Schema Definitions
      • dump_one()
      • load_one()
      • prepare_dump()
    • iodata.formats.locpot module
      • load_one()
    • iodata.formats.mol2 module
      • dump_many()
      • dump_one()
      • load_many()
      • load_one()
    • iodata.formats.molden module
      • dump_one()
      • load_one()
      • prepare_dump()
    • iodata.formats.molekel module
      • dump_one()
      • load_one()
      • prepare_dump()
    • iodata.formats.mwfn module
      • load_one()
    • iodata.formats.orcalog module
      • load_one()
    • iodata.formats.pdb module
      • dump_many()
      • dump_one()
      • load_many()
      • load_one()
    • iodata.formats.poscar module
      • dump_one()
      • load_one()
    • iodata.formats.qchemlog module
      • load_one()
      • load_qchemlog_low()
    • iodata.formats.sdf module
      • dump_many()
      • dump_one()
      • load_many()
      • load_one()
    • iodata.formats.wfn module
      • build_obasis()
      • dump_one()
      • get_mocoeff_scales()
      • load_one()
      • load_wfn_low()
      • prepare_dump()
    • iodata.formats.wfx module
      • dump_one()
      • load_data_wfx()
      • load_one()
      • parse_wfx()
      • prepare_dump()
    • iodata.formats.xyz module
      • dump_many()
      • dump_one()
      • load_many()
      • load_one()
  • Module contents
• iodata.inputs package
  • Submodules
    • iodata.inputs.common module
      • write_input_base()
    • iodata.inputs.gaussian module
      • default_atom_line()
      • write_input()
    • iodata.inputs.orca module
      • default_atom_line()
      • write_input()
  • Module contents
• iodata.test package
  • Subpackages
    • iodata.test.data package
      • Module contents
  • Submodules
    • iodata.test.common module
    • iodata.test.test_api 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
    • iodata.test.test_convert module
    • 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()
      • test_load_without_velocities()
    • iodata.test.test_inputs module
    • iodata.test.test_iodata module
    • iodata.test.test_json_qcschema 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_gradient()
      • 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_prepare module
    • 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
    • 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

Submodules

• iodata.api module
  • dump_many()
  • dump_one()
  • load_many()
  • load_one()
  • write_input()
• iodata.attrutils module
  • convert_array_to()
  • validate_shape()
• iodata.basis module
  • MolecularBasis
    • MolecularBasis.__init__()
    • MolecularBasis.conventions
    • MolecularBasis.nbasis
    • MolecularBasis.primitive_normalization
    • MolecularBasis.shells
  • Shell
    • Shell.__init__()
    • Shell.angmoms
    • Shell.coeffs
    • Shell.exponents
    • Shell.icenter
    • Shell.kinds
    • Shell.nbasis
    • Shell.ncon
    • Shell.nexp
  • angmom_its()
  • angmom_sti()
• iodata.convert module
  • convert_conventions()
  • convert_to_segmented()
  • convert_to_unrestricted()
  • iter_cart_alphabet()
• iodata.docstrings module
  • document_dump_many()
  • document_dump_one()
  • document_load_many()
  • document_load_one()
  • document_write_input()
• iodata.iodata module
  • IOData
    • IOData.__init__()
    • IOData.atcharges
    • IOData.atcoords
    • IOData.atcorenums
    • IOData.atffparams
    • IOData.atfrozen
    • IOData.atgradient
    • IOData.athessian
    • IOData.atmasses
    • IOData.atnums
    • IOData.basisdef
    • IOData.bonds
    • IOData.cellvecs
    • IOData.charge
    • IOData.core_energy
    • IOData.cube
    • IOData.energy
    • IOData.extcharges
    • IOData.extra
    • IOData.g_rot
    • IOData.lot
    • IOData.mo
    • IOData.moments
    • IOData.natom
    • IOData.nelec
    • IOData.obasis
    • IOData.obasis_name
    • IOData.one_ints
    • IOData.one_rdms
    • IOData.run_type
    • IOData.spinpol
    • IOData.title
    • IOData.two_ints
    • IOData.two_rdms
• iodata.orbitals module
  • MolecularOrbitals
    • MolecularOrbitals.__init__()
    • MolecularOrbitals.coeffs
    • MolecularOrbitals.coeffsa
    • MolecularOrbitals.coeffsb
    • MolecularOrbitals.energies
    • MolecularOrbitals.energiesa
    • MolecularOrbitals.energiesb
    • MolecularOrbitals.irreps
    • MolecularOrbitals.irrepsa
    • MolecularOrbitals.irrepsb
    • MolecularOrbitals.kind
    • MolecularOrbitals.nbasis
    • MolecularOrbitals.nelec
    • MolecularOrbitals.norb
    • MolecularOrbitals.norba
    • MolecularOrbitals.norbb
    • MolecularOrbitals.occs
    • MolecularOrbitals.occs_aminusb
    • MolecularOrbitals.occsa
    • MolecularOrbitals.occsb
    • MolecularOrbitals.spinpol
  • validate_norbab()
  • validate_occs_aminusb()
• iodata.overlap module
  • GaussianOverlap
    • GaussianOverlap.__init__()
    • GaussianOverlap.compute_overlap_gaussian_1d()
  • compute_overlap()
  • factorial2()
  • gob_cart_normalization()
• iodata.overlap_cartpure module
• iodata.periodic module
• iodata.prepare module
  • prepare_segmented()
  • prepare_unrestricted_aminusb()
• iodata.utils module
  • BaseFileError
    • BaseFileError.__init__()
    • BaseFileError.add_note()
    • BaseFileError.args
    • BaseFileError.with_traceback()
  • BaseFileWarning
    • BaseFileWarning.__init__()
    • BaseFileWarning.add_note()
    • BaseFileWarning.args
    • BaseFileWarning.with_traceback()
  • Cube
    • Cube.__init__()
    • Cube.axes
    • Cube.data
    • Cube.origin
    • Cube.shape
  • DumpError
    • DumpError.__init__()
    • DumpError.add_note()
    • DumpError.args
    • DumpError.with_traceback()
  • DumpWarning
    • DumpWarning.__init__()
    • DumpWarning.add_note()
    • DumpWarning.args
    • DumpWarning.with_traceback()
  • FileFormatError
    • FileFormatError.__init__()
    • FileFormatError.add_note()
    • FileFormatError.args
    • FileFormatError.with_traceback()
  • LineIterator
    • LineIterator.__init__()
    • LineIterator.back()
  • LoadError
    • LoadError.__init__()
    • LoadError.add_note()
    • LoadError.args
    • LoadError.with_traceback()
  • LoadWarning
    • LoadWarning.__init__()
    • LoadWarning.add_note()
    • LoadWarning.args
    • LoadWarning.with_traceback()
  • PrepareDumpError
    • PrepareDumpError.__init__()
    • PrepareDumpError.add_note()
    • PrepareDumpError.args
    • PrepareDumpError.with_traceback()
  • PrepareDumpWarning
    • PrepareDumpWarning.__init__()
    • PrepareDumpWarning.add_note()
    • PrepareDumpWarning.args
    • PrepareDumpWarning.with_traceback()
  • WriteInputError
    • WriteInputError.__init__()
    • WriteInputError.add_note()
    • WriteInputError.args
    • WriteInputError.with_traceback()
  • check_dm()
  • derive_naturals()
  • set_four_index_element()
  • strtobool()
  • volume()

Module contents

Input and Output Module.