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IOData 1.0
IOData 1.0
  • Installation
  • How to Cite IOData
  • Getting Started
    • Script usage
    • Loading Files
    • Dumping Files
    • Writing Input Files
    • Data representation
    • Unit conversion
  • Supported File Formats
  • Supported Input Formats
  • Basis set conventions
  • Changelog
  • Acknowledgments
  • Contributor Guide
  • Code of Conduct
  • iodata
    • iodata package
      • iodata.formats package
        • iodata.formats.charmm module
        • iodata.formats.chgcar module
        • iodata.formats.cp2klog module
        • iodata.formats.cube module
        • iodata.formats.extxyz module
        • iodata.formats.fchk module
        • iodata.formats.fcidump module
        • iodata.formats.gamess module
        • iodata.formats.gaussianinput module
        • iodata.formats.gaussianlog module
        • iodata.formats.gromacs module
        • iodata.formats.json_qcschema module
        • iodata.formats.locpot module
        • iodata.formats.mol2 module
        • iodata.formats.molden module
        • iodata.formats.molekel module
        • iodata.formats.mwfn module
        • iodata.formats.orcalog module
        • iodata.formats.pdb module
        • iodata.formats.poscar module
        • iodata.formats.qchemlog module
        • iodata.formats.sdf module
        • iodata.formats.wfn module
        • iodata.formats.wfx module
        • iodata.formats.xyz module
      • iodata.inputs package
        • iodata.inputs.common module
        • iodata.inputs.gaussian module
        • iodata.inputs.orca module
      • iodata.test package
        • iodata.test.data package
        • iodata.test.common module
        • iodata.test.test_api module
        • iodata.test.test_attrutils module
        • iodata.test.test_basis module
        • iodata.test.test_charmm module
        • iodata.test.test_chgcar module
        • iodata.test.test_cli module
        • iodata.test.test_convert module
        • iodata.test.test_cp2klog module
        • iodata.test.test_cube module
        • iodata.test.test_extxyz module
        • iodata.test.test_fchk module
        • iodata.test.test_fcidump module
        • iodata.test.test_gamess module
        • iodata.test.test_gaussianinput module
        • iodata.test.test_gaussianlog module
        • iodata.test.test_gromacs module
        • iodata.test.test_inputs module
        • iodata.test.test_iodata module
        • iodata.test.test_json_qcschema module
        • iodata.test.test_locpot module
        • iodata.test.test_mol2 module
        • iodata.test.test_molden module
        • iodata.test.test_molekel module
        • iodata.test.test_mwfn module
        • iodata.test.test_orbitals module
        • iodata.test.test_orcalog module
        • iodata.test.test_overlap module
        • iodata.test.test_pdb module
        • iodata.test.test_poscar module
        • iodata.test.test_prepare module
        • iodata.test.test_qchemlog module
        • 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
      • iodata.api module
      • iodata.attrutils module
      • iodata.basis module
      • iodata.convert module
      • iodata.docstrings module
      • iodata.iodata module
      • iodata.orbitals module
      • iodata.overlap module
      • iodata.overlap_cartpure module
      • iodata.periodic module
      • iodata.prepare module
      • iodata.utils module
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