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actions-user committed Sep 1, 2020
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30 changes: 10 additions & 20 deletions qcschema/dev/QCSchema.schema
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"connectivity": {
"title": "Connectivity",
"description": "A list of bonds within the molecule. Each entry is a tuple of ``(atom_index_A, atom_index_B, bond_order)`` where the ``atom_index`` matches the 0-indexed indices of all other per-atom settings like ``symbols`` and ``real``. Bonds may be freely reordered and inverted.",
"minItems": 3,
"maxItems": 3,
"minItems": 1,
"type": "array",
"items": {
"type": "array",
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"provenance": {
"title": "Provenance",
"description": "The provenance information about how this Molecule (and its attributes) were generated, provided, and manipulated.",
"default": {
"creator": "QCElemental",
"version": "v0.15.1+31.g0faaa1f.dirty",
"routine": "qcelemental.models.molecule"
},
"allOf": [
{
"$ref": "#/definitions/Provenance"
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},
"DriverEnum": {
"title": "DriverEnum",
"description": "Allowed computation driver values.\n ",
"description": "Allowed computation driver values.",
"enum": [
"energy",
"gradient",
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"error_correction": {
"title": "Error Correction",
"description": "Policies for error correction",
"default": {
"default_policy": true,
"policies": null
},
"allOf": [
{
"$ref": "#/definitions/ErrorCorrectionProtocol"
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},
"AtomicInput": {
"title": "AtomicInput",
"description": "The MolSSI Quantum Chemistry Schema\n\nParameters\n----------\nid : str, Optional\n An optional ID of the ResultInput object.\nschema_name : ConstrainedStrValue, Default: qcschema_input\n The QCSchema specification this model conforms to. Explicitly fixed as qcschema_input.\nschema_version : int, Default: 1\n The version number of ``schema_name`` to which this model conforms.\nmolecule : :class:`Molecule`\n The molecule to use in the computation.\ndriver : {energy,gradient,hessian,properties}\n Allowed computation driver values.\n \nmodel : :class:`Model`\n\n The computational molecular sciences model to run.\n \nkeywords : Dict[str, Any], Default: {}\n The program-specific keywords to be used.\nprotocols : :class:`AtomicResultProtocols`, Optional\n\n Protocols regarding the manipulation of a Result output data.\n \nextras : Dict[str, Any], Default: {}\n Extra fields not part of the schema. Used for schema development and scratch space.\nprovenance : :class:`Provenance`, Optional\n\n Provenance information.\n ",
"description": "The MolSSI Quantum Chemistry Schema\n\nParameters\n----------\nid : str, Optional\n An optional ID of the ResultInput object.\nschema_name : ConstrainedStrValue, Default: qcschema_input\n The QCSchema specification this model conforms to. Explicitly fixed as qcschema_input.\nschema_version : int, Default: 1\n The version number of ``schema_name`` to which this model conforms.\nmolecule : :class:`Molecule`\n The molecule to use in the computation.\ndriver : {energy,gradient,hessian,properties}\n Allowed computation driver values.\nmodel : :class:`Model`\n\n The computational molecular sciences model to run.\n \nkeywords : Dict[str, Any], Default: {}\n The program-specific keywords to be used.\nprotocols : :class:`AtomicResultProtocols`, Optional\n\n Protocols regarding the manipulation of a Result output data.\n \nextras : Dict[str, Any], Default: {}\n Extra fields not part of the schema. Used for schema development and scratch space.\nprovenance : :class:`Provenance`, Optional\n\n Provenance information.\n ",
"type": "object",
"properties": {
"id": {
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"provenance": {
"title": "Provenance",
"description": "\n Provenance information.\n ",
"default": {
"creator": "QCElemental",
"version": "v0.15.1+31.g0faaa1f.dirty",
"routine": "qcelemental.models.results"
},
"allOf": [
{
"$ref": "#/definitions/Provenance"
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},
"AtomicResultProperties": {
"title": "AtomicResultProperties",
"description": "Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\n\nParameters\n----------\ncalcinfo_nbasis : int, Optional\n The number of basis functions for the computation.\ncalcinfo_nmo : int, Optional\n The number of molecular orbitals for the computation.\ncalcinfo_nalpha : int, Optional\n The number of alpha electrons in the computation.\ncalcinfo_nbeta : int, Optional\n The number of beta electrons in the computation.\ncalcinfo_natom : int, Optional\n The number of atoms in the computation.\nnuclear_repulsion_energy : float, Optional\n The nuclear repulsion energy energy.\nreturn_energy : float, Optional\n The energy of the requested method, identical to `return_value` for energy computations.\nscf_one_electron_energy : float, Optional\n The one-electron (core Hamiltonian) energy contribution to the total SCF energy.\nscf_two_electron_energy : float, Optional\n The two-electron energy contribution to the total SCF energy.\nscf_vv10_energy : float, Optional\n The VV10 functional energy contribution to the total SCF energy.\nscf_xc_energy : float, Optional\n The functional (XC) energy contribution to the total SCF energy.\nscf_dispersion_correction_energy : float, Optional\n The dispersion correction appended to an underlying functional when a DFT-D method is requested.\nscf_dipole_moment : Array, Optional\n The SCF X, Y, and Z dipole components.\nscf_quadrupole_moment : Array, Optional\n The (3, 3) quadrupole components (redundant; 6 unique).\nscf_total_energy : float, Optional\n The total electronic energy of the SCF stage of the calculation.\nscf_iterations : int, Optional\n The number of SCF iterations taken before convergence.\nmp2_same_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.\nmp2_opposite_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.\nmp2_singles_energy : float, Optional\n The singles portion of the MP2 correlation energy. Zero except in ROHF.\nmp2_doubles_energy : float, Optional\n The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.\nmp2_correlation_energy : float, Optional\n The MP2 correlation energy.\nmp2_total_energy : float, Optional\n The total MP2 energy (MP2 correlation energy + HF energy).\nmp2_dipole_moment : Array, Optional\n The MP2 X, Y, and Z dipole components.\nccsd_same_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.\nccsd_opposite_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.\nccsd_singles_energy : float, Optional\n The singles portion of the CCSD correlation energy. Zero except in ROHF.\nccsd_doubles_energy : float, Optional\n The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.\nccsd_correlation_energy : float, Optional\n The CCSD correlation energy.\nccsd_total_energy : float, Optional\n The total CCSD energy (CCSD correlation energy + HF energy).\nccsd_dipole_moment : Array, Optional\n The CCSD X, Y, and Z dipole components.\nccsd_iterations : int, Optional\n The number of CCSD iterations taken before convergence.\nccsd_prt_pr_correlation_energy : float, Optional\n The CCSD(T) correlation energy.\nccsd_prt_pr_total_energy : float, Optional\n The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).\nccsd_prt_pr_dipole_moment : Array, Optional\n The CCSD(T) X, Y, and Z dipole components.\nccsdt_correlation_energy : float, Optional\n The CCSDT correlation energy.\nccsdt_total_energy : float, Optional\n The total CCSDT energy (CCSDT correlation energy + HF energy).\nccsdt_dipole_moment : Array, Optional\n The CCSDT X, Y, and Z dipole components.\nccsdt_iterations : int, Optional\n The number of CCSDT iterations taken before convergence.\nccsdtq_correlation_energy : float, Optional\n The CCSDTQ correlation energy.\nccsdtq_total_energy : float, Optional\n The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).\nccsdtq_dipole_moment : Array, Optional\n The CCSDTQ X, Y, and Z dipole components.\nccsdtq_iterations : int, Optional\n The number of CCSDTQ iterations taken before convergence.",
"description": "Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\n\nParameters\n----------\ncalcinfo_nbasis : int, Optional\n The number of basis functions for the computation.\ncalcinfo_nmo : int, Optional\n The number of molecular orbitals for the computation.\ncalcinfo_nalpha : int, Optional\n The number of alpha electrons in the computation.\ncalcinfo_nbeta : int, Optional\n The number of beta electrons in the computation.\ncalcinfo_natom : int, Optional\n The number of atoms in the computation.\nnuclear_repulsion_energy : float, Optional\n The nuclear repulsion energy energy.\nreturn_energy : float, Optional\n The energy of the requested method, identical to `return_value` for energy computations.\nscf_one_electron_energy : float, Optional\n The one-electron (core Hamiltonian) energy contribution to the total SCF energy.\nscf_two_electron_energy : float, Optional\n The two-electron energy contribution to the total SCF energy.\nscf_vv10_energy : float, Optional\n The VV10 functional energy contribution to the total SCF energy.\nscf_xc_energy : float, Optional\n The functional (XC) energy contribution to the total SCF energy.\nscf_dispersion_correction_energy : float, Optional\n The dispersion correction appended to an underlying functional when a DFT-D method is requested.\nscf_dipole_moment : Array, Optional\n The SCF X, Y, and Z dipole components.\nscf_quadrupole_moment : Array, Optional\n The (3, 3) quadrupole components (redundant; 6 unique).\nscf_total_energy : float, Optional\n The total electronic energy of the SCF stage of the calculation.\nscf_iterations : int, Optional\n The number of SCF iterations taken before convergence.\nmp2_same_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.\nmp2_opposite_spin_correlation_energy : float, Optional\n The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.\nmp2_singles_energy : float, Optional\n The singles portion of the MP2 correlation energy. Zero except in ROHF.\nmp2_doubles_energy : float, Optional\n The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.\nmp2_total_correlation_energy : float, Optional\n The MP2 correlation energy.\nmp2_correlation_energy : float, Optional\n The MP2 correlation energy.\nmp2_total_energy : float, Optional\n The total MP2 energy (MP2 correlation energy + HF energy).\nmp2_dipole_moment : Array, Optional\n The MP2 X, Y, and Z dipole components.\nccsd_same_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.\nccsd_opposite_spin_correlation_energy : float, Optional\n The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.\nccsd_singles_energy : float, Optional\n The singles portion of the CCSD correlation energy. Zero except in ROHF.\nccsd_doubles_energy : float, Optional\n The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.\nccsd_correlation_energy : float, Optional\n The CCSD correlation energy.\nccsd_total_energy : float, Optional\n The total CCSD energy (CCSD correlation energy + HF energy).\nccsd_dipole_moment : Array, Optional\n The CCSD X, Y, and Z dipole components.\nccsd_iterations : int, Optional\n The number of CCSD iterations taken before convergence.\nccsd_prt_pr_correlation_energy : float, Optional\n The CCSD(T) correlation energy.\nccsd_prt_pr_total_energy : float, Optional\n The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).\nccsd_prt_pr_dipole_moment : Array, Optional\n The CCSD(T) X, Y, and Z dipole components.\nccsdt_correlation_energy : float, Optional\n The CCSDT correlation energy.\nccsdt_total_energy : float, Optional\n The total CCSDT energy (CCSDT correlation energy + HF energy).\nccsdt_dipole_moment : Array, Optional\n The CCSDT X, Y, and Z dipole components.\nccsdt_iterations : int, Optional\n The number of CCSDT iterations taken before convergence.\nccsdtq_correlation_energy : float, Optional\n The CCSDTQ correlation energy.\nccsdtq_total_energy : float, Optional\n The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).\nccsdtq_dipole_moment : Array, Optional\n The CCSDTQ X, Y, and Z dipole components.\nccsdtq_iterations : int, Optional\n The number of CCSDTQ iterations taken before convergence.",
"type": "object",
"properties": {
"calcinfo_nbasis": {
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"description": "The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.",
"type": "number"
},
"mp2_total_correlation_energy": {
"title": "Mp2 Total Correlation Energy",
"description": "The MP2 correlation energy.",
"type": "number"
},
"mp2_correlation_energy": {
"title": "Mp2 Correlation Energy",
"description": "The MP2 correlation energy.",
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},
"AtomicResult": {
"title": "AtomicResult",
"description": "Parameters\n----------\nid : str, Optional\n An optional ID of the ResultInput object.\nschema_name : ConstrainedStrValue, Default: qcschema_output\n The QCSchema specification this model conforms to. Explicitly fixed as qcschema_output.\nschema_version : int, Default: 1\n The version number of ``schema_name`` to which this model conforms.\nmolecule : :class:`Molecule`\n The molecule to use in the computation.\ndriver : {energy,gradient,hessian,properties}\n Allowed computation driver values.\n \nmodel : :class:`Model`\n\n The computational molecular sciences model to run.\n \nkeywords : Dict[str, Any], Default: {}\n The program-specific keywords to be used.\nprotocols : :class:`AtomicResultProtocols`, Optional\n\n Protocols regarding the manipulation of a Result output data.\n \nextras : Dict[str, Any], Default: {}\n Extra fields not part of the schema. Used for schema development and scratch space.\nprovenance : :class:`Provenance`\n\n Provenance information.\n \nproperties : :class:`AtomicResultProperties`\n\n Named properties of quantum chemistry computations following the MolSSI QCSchema.\n \nwavefunction : :class:`WavefunctionProperties`, Optional\n Wavefunction properties resulting from a computation. Matrix quantities are stored in column-major order.\nreturn_result : Union[float, Array, Dict[str, Any]]\n The primary specified return requested by the 'driver' attribute.\nstdout : str, Optional\n The standard output of the program.\nstderr : str, Optional\n The standard error of the program.\nsuccess : bool\n The success of a given programs execution. If False, other fields may be blank.\nerror : :class:`ComputeError`, Optional\n A complete description of the error.",
"description": "Parameters\n----------\nid : str, Optional\n An optional ID of the ResultInput object.\nschema_name : ConstrainedStrValue, Default: qcschema_output\n The QCSchema specification this model conforms to. Explicitly fixed as qcschema_output.\nschema_version : int, Default: 1\n The version number of ``schema_name`` to which this model conforms.\nmolecule : :class:`Molecule`\n The molecule to use in the computation.\ndriver : {energy,gradient,hessian,properties}\n Allowed computation driver values.\nmodel : :class:`Model`\n\n The computational molecular sciences model to run.\n \nkeywords : Dict[str, Any], Default: {}\n The program-specific keywords to be used.\nprotocols : :class:`AtomicResultProtocols`, Optional\n\n Protocols regarding the manipulation of a Result output data.\n \nextras : Dict[str, Any], Default: {}\n Extra fields not part of the schema. Used for schema development and scratch space.\nprovenance : :class:`Provenance`\n\n Provenance information.\n \nproperties : :class:`AtomicResultProperties`\n\n Named properties of quantum chemistry computations following the MolSSI QCSchema.\n \nwavefunction : :class:`WavefunctionProperties`, Optional\n Wavefunction properties resulting from a computation. Matrix quantities are stored in column-major order.\nreturn_result : Union[float, Array, Dict[str, Any]]\n The primary specified return requested by the 'driver' attribute.\nstdout : str, Optional\n The standard output of the program.\nstderr : str, Optional\n The standard error of the program.\nsuccess : bool\n The success of a given programs execution. If False, other fields may be blank.\nerror : :class:`ComputeError`, Optional\n A complete description of the error.",
"type": "object",
"properties": {
"id": {
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