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OPI 1.0 Docs
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OPI 1.0 Docs

Documentation

  • Versions
    • 1.0
    • Nightly Build
    • Overview
  • How To Cite
  • Installing OPI
  • API Reference
    • opi
      • opi.core
      • opi.execution
        • opi.execution.core
      • opi.input
        • opi.input.arbitrary_string
        • opi.input.blocks
          • opi.input.blocks.base
          • opi.input.blocks.block_autoci
          • opi.input.blocks.block_basis
          • opi.input.blocks.block_casscf
          • opi.input.blocks.block_cis
          • opi.input.blocks.block_cosmors
          • opi.input.blocks.block_cpcm
          • opi.input.blocks.block_docker
          • opi.input.blocks.block_eda
          • opi.input.blocks.block_elprop
          • opi.input.blocks.block_eprnmr
          • opi.input.blocks.block_frag
          • opi.input.blocks.block_freq
          • opi.input.blocks.block_geom
          • opi.input.blocks.block_goat
          • opi.input.blocks.block_ice
          • opi.input.blocks.block_irc
          • opi.input.blocks.block_loc
          • opi.input.blocks.block_mdci
          • opi.input.blocks.block_method
          • opi.input.blocks.block_mp2
          • opi.input.blocks.block_neb
          • opi.input.blocks.block_output
          • opi.input.blocks.block_qmmm
          • opi.input.blocks.block_rel
          • opi.input.blocks.block_rocis
          • opi.input.blocks.block_scf
          • opi.input.blocks.block_solvator
          • opi.input.blocks.block_tddft
          • opi.input.blocks.block_xtb
          • opi.input.blocks.fragment
          • opi.input.blocks.geom_wrapper
        • opi.input.core
        • opi.input.simple_keywords
          • opi.input.simple_keywords.approximation
          • opi.input.simple_keywords.atomic_charge
          • opi.input.simple_keywords.aux_basis_set
          • opi.input.simple_keywords.avas
          • opi.input.simple_keywords.base
          • opi.input.simple_keywords.basis_set
          • opi.input.simple_keywords.basisoption
          • opi.input.simple_keywords.dft
          • opi.input.simple_keywords.dispersion_correction
          • opi.input.simple_keywords.dlpno
          • opi.input.simple_keywords.docker
          • opi.input.simple_keywords.ecp
          • opi.input.simple_keywords.esd
          • opi.input.simple_keywords.force_field
          • opi.input.simple_keywords.gcp
          • opi.input.simple_keywords.goat
          • opi.input.simple_keywords.grid
          • opi.input.simple_keywords.method
          • opi.input.simple_keywords.miscellaneous
          • opi.input.simple_keywords.neb
          • opi.input.simple_keywords.opt
          • opi.input.simple_keywords.output_control
          • opi.input.simple_keywords.property
          • opi.input.simple_keywords.qmmm
          • opi.input.simple_keywords.relativistic_correction
          • opi.input.simple_keywords.scf
          • opi.input.simple_keywords.shell_type
          • opi.input.simple_keywords.solvation
          • opi.input.simple_keywords.solvation_model
          • opi.input.simple_keywords.solvent
          • opi.input.simple_keywords.sqm
          • opi.input.simple_keywords.task
          • opi.input.simple_keywords.wft
        • opi.input.structures
          • opi.input.structures.atom
          • opi.input.structures.coordinates
          • opi.input.structures.structure
          • opi.input.structures.structure_file
      • opi.output
        • opi.output.core
        • opi.output.grepper
          • opi.output.grepper.core
          • opi.output.grepper.pre_condition
          • opi.output.grepper.recipes
        • opi.output.models
          • opi.output.models.base
            • opi.output.models.base.get_item
            • opi.output.models.base.strict_types
          • opi.output.models.json
            • opi.output.models.json.gbw
              • opi.output.models.json.gbw.gbw_results
              • opi.output.models.json.gbw.properties
                • opi.output.models.json.gbw.properties.atom
                • opi.output.models.json.gbw.properties.base
                • opi.output.models.json.gbw.properties.cite
                • opi.output.models.json.gbw.properties.header
                • opi.output.models.json.gbw.properties.molecular_orbitals
                • opi.output.models.json.gbw.properties.molecule
                • opi.output.models.json.gbw.properties.mos
                • opi.output.models.json.gbw.properties.paper
                • opi.output.models.json.gbw.properties.tddft
            • opi.output.models.json.property
              • opi.output.models.json.property.properties
                • opi.output.models.json.property.properties.auto_ci_energy
                • opi.output.models.json.property.properties.bs
                • opi.output.models.json.property.properties.calc_info
                • opi.output.models.json.property.properties.calc_status
                • opi.output.models.json.property.properties.calc_time
                • opi.output.models.json.property.properties.cas_energy
                • opi.output.models.json.property.properties.chem_shift
                • opi.output.models.json.property.properties.ci_psi
                • opi.output.models.json.property.properties.cis_energy
                • opi.output.models.json.property.properties.coord
                • opi.output.models.json.property.properties.dftenergy
                • opi.output.models.json.property.properties.dipole
                • opi.output.models.json.property.properties.efgtensor
                • opi.output.models.json.property.properties.energy
                • opi.output.models.json.property.properties.energy_extrap
                • opi.output.models.json.property.properties.energy_list
                • opi.output.models.json.property.properties.geom
                • opi.output.models.json.property.properties.geometry
                • opi.output.models.json.property.properties.gradient
                • opi.output.models.json.property.properties.gtensor
                • opi.output.models.json.property.properties.hess
                • opi.output.models.json.property.properties.hirshfeldpopanalysis
                • opi.output.models.json.property.properties.led
                • opi.output.models.json.property.properties.mayerpopanalysis
                • opi.output.models.json.property.properties.mbis
                • opi.output.models.json.property.properties.mdci_adex
                • opi.output.models.json.property.properties.mdci_adld
                • opi.output.models.json.property.properties.mdci_energy
                • opi.output.models.json.property.properties.mp2_energy
                • opi.output.models.json.property.properties.nat_orbitals
                • opi.output.models.json.property.properties.pal
                • opi.output.models.json.property.properties.polarisation
                • opi.output.models.json.property.properties.popanalysis
                • opi.output.models.json.property.properties.quadrupole
                • opi.output.models.json.property.properties.roci_en
                • opi.output.models.json.property.properties.scf_energy
                • opi.output.models.json.property.properties.single_point_data
                • opi.output.models.json.property.properties.solvation
                • opi.output.models.json.property.properties.spectrum
                • opi.output.models.json.property.properties.spin_coupling
                • opi.output.models.json.property.properties.tensor
                • opi.output.models.json.property.properties.thermo
                • opi.output.models.json.property.properties.van_der_waals_correction
              • opi.output.models.json.property.property_results
      • opi.utils
        • opi.utils.config
        • opi.utils.element
        • opi.utils.misc
        • opi.utils.orca_version

Development

  • How To Contribute
  • Development Guide

Tutorials

  • How to OPI – A First Example
  • Properties for ML models
  • Conformer Search
  • Fock Matrix Diagonalization
  • LED Analysis
  • CovaLED Analysis
  • ADLD - DFTD4
  • ADLD - HFLD
  • Atomic Fukui Indices
  • Calculation of an IR Spectrum

Community Examples

  • CheMeleon, Chemprop, and ORCA Integration
  • Deep Learning of Reaction Barrier Heights with ChemTorch
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opi¶

Submodules¶

  • opi.core
  • opi.execution
  • opi.input
  • opi.output
  • opi.utils

Attributes¶

ORCA_MINIMAL_VERSION

Package Contents¶

opi.ORCA_MINIMAL_VERSION¶
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opi.core
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API Reference
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    • Attributes
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