atomate2.turbomole.schemas.task module#
Core definition of atomate2-turbomole task document.
- pydantic model atomate2.turbomole.schemas.task.DefineTaskDocument[source]#
Bases:
MoleculeMetadataDefinition of define task document.
Create a new model by parsing and validating input data from keyword arguments.
Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.
self is explicitly positional-only to allow self as a field name.
Show Entity Relationship Diagram
Show JSON schema
{ "title": "DefineTaskDocument", "description": "Definition of define task document.", "type": "object", "properties": { "builder_meta": { "anyOf": [ { "$ref": "#/$defs/EmmetMeta" }, { "type": "null" } ], "description": "Builder metadata." }, "charge": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Charge of the molecule", "title": "Charge" }, "spin_multiplicity": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Spin multiplicity of the molecule", "title": "Spin Multiplicity" }, "natoms": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Total number of atoms in the molecule", "title": "Natoms" }, "elements": { "anyOf": [ { "items": { "$ref": "#/$defs/Element" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "List of elements in the molecule", "title": "Elements" }, "nelements": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "title": "Number of Elements" }, "nelectrons": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The total number of electrons for the molecule", "title": "Number of electrons" }, "composition": { "anyOf": [ { "properties": { "@class": { "enum": [ "Composition" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.composition" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "type": "null" } ], "default": null, "description": "Full composition for the molecule", "title": "Composition" }, "composition_reduced": { "anyOf": [ { "properties": { "@class": { "enum": [ "Composition" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.composition" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "type": "null" } ], "default": null, "description": "Simplified representation of the composition", "title": "Reduced Composition" }, "formula_alphabetical": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Alphabetical molecular formula", "title": "Alphabetical Formula" }, "formula_pretty": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Cleaned representation of the formula.", "title": "Pretty Formula" }, "formula_anonymous": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Anonymized representation of the formula", "title": "Anonymous Formula" }, "chemsys": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "dash-delimited string of elements in the molecule", "title": "Chemical System" }, "symmetry": { "anyOf": [ { "$ref": "#/$defs/PointGroupData" }, { "type": "null" } ], "default": null, "description": "Symmetry data for this molecule" }, "species_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Weisfeiler Lehman (WL) graph hash using the atom species as the graph node attribute.", "title": "Species Hash" }, "coord_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph node attribute.", "title": "Coord Hash" }, "dir_name": { "default": null, "description": "The directory for this define task", "title": "Dir Name", "type": "string" }, "last_updated": { "description": "Timestamp for this task document was last updated", "title": "Last Updated", "type": "string" }, "completed_at": { "default": null, "description": "Timestamp for when this task was completed", "title": "Completed At", "type": "string" }, "output": { "default": null, "description": "The output of the final calculation", "title": "Output", "type": "object" } }, "$defs": { "Element": { "description": "Enum representing an element in the periodic table.", "enum": [ "H", "D", "T", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og" ], "title": "Element", "type": "string" }, "EmmetMeta": { "description": "Default emmet metadata.", "properties": { "emmet_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": "0.84.2rc7", "description": "The version of emmet this document was built with.", "title": "Emmet Version" }, "pymatgen_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": "2024.8.9", "description": "The version of pymatgen this document was built with.", "title": "Pymatgen Version" }, "run_id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The run id associated with this data build.", "title": "Run Id" }, "database_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The database version for the built data.", "title": "Database Version" }, "build_date": { "anyOf": [ { "format": "date-time", "type": "string" }, { "type": "null" } ], "description": "The build date for this document.", "title": "Build Date" }, "license": { "anyOf": [ { "enum": [ "BY-C", "BY-NC" ], "type": "string" }, { "type": "null" } ], "default": null, "description": "License for the data entry.", "title": "License" } }, "title": "EmmetMeta", "type": "object" }, "PointGroupData": { "description": "Defines symmetry for a molecule document", "properties": { "point_group": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The point group for the lattice", "title": "Point Group Symbol" }, "rotation_number": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Rotational symmetry number for the molecule", "title": "Rotational Symmetry Number" }, "linear": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "Is the molecule linear?", "title": "Molecule Linearity" }, "tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Distance tolerance to consider sites as symmetrically equivalent.", "title": "Point Group Analyzer Tolerance" }, "eigen_tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Tolerance to compare eigen values of the inertia tensor.", "title": "Interia Tensor Eigenvalue Tolerance" }, "matrix_tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Tolerance used to generate the full set of symmetry operations of the point group.", "title": "Symmetry Operation Matrix Element Tolerance" } }, "title": "PointGroupData", "type": "object" } } }
- pydantic model atomate2.turbomole.schemas.task.TaskDocument[source]#
Bases:
MoleculeMetadataDefinition of Turbomole task document.
Create a new model by parsing and validating input data from keyword arguments.
Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.
self is explicitly positional-only to allow self as a field name.
Show Entity Relationship Diagram
Show JSON schema
{ "title": "TaskDocument", "description": "Definition of Turbomole task document.", "type": "object", "properties": { "builder_meta": { "anyOf": [ { "$ref": "#/$defs/EmmetMeta" }, { "type": "null" } ], "description": "Builder metadata." }, "charge": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Charge of the molecule", "title": "Charge" }, "spin_multiplicity": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Spin multiplicity of the molecule", "title": "Spin Multiplicity" }, "natoms": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Total number of atoms in the molecule", "title": "Natoms" }, "elements": { "anyOf": [ { "items": { "$ref": "#/$defs/Element" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "List of elements in the molecule", "title": "Elements" }, "nelements": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "title": "Number of Elements" }, "nelectrons": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The total number of electrons for the molecule", "title": "Number of electrons" }, "composition": { "anyOf": [ { "properties": { "@class": { "enum": [ "Composition" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.composition" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "type": "null" } ], "default": null, "description": "Full composition for the molecule", "title": "Composition" }, "composition_reduced": { "anyOf": [ { "properties": { "@class": { "enum": [ "Composition" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.composition" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "type": "null" } ], "default": null, "description": "Simplified representation of the composition", "title": "Reduced Composition" }, "formula_alphabetical": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Alphabetical molecular formula", "title": "Alphabetical Formula" }, "formula_pretty": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Cleaned representation of the formula.", "title": "Pretty Formula" }, "formula_anonymous": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Anonymized representation of the formula", "title": "Anonymous Formula" }, "chemsys": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "dash-delimited string of elements in the molecule", "title": "Chemical System" }, "symmetry": { "anyOf": [ { "$ref": "#/$defs/PointGroupData" }, { "type": "null" } ], "default": null, "description": "Symmetry data for this molecule" }, "species_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Weisfeiler Lehman (WL) graph hash using the atom species as the graph node attribute.", "title": "Species Hash" }, "coord_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph node attribute.", "title": "Coord Hash" }, "dir_name": { "default": null, "description": "The directory for this Turbomole task", "title": "Dir Name", "type": "string" }, "last_updated": { "description": "Timestamp for this task document was last updated", "title": "Last Updated", "type": "string" }, "completed_at": { "default": null, "description": "Timestamp for when this task was completed", "title": "Completed At", "type": "string" }, "input": { "$ref": "#/$defs/InputSummary", "default": null, "description": "The input to the first calculation" }, "output": { "$ref": "#/$defs/OutputSummary", "default": null, "description": "The output of the final calculation" }, "structure": { "anyOf": [ { "properties": { "@class": { "enum": [ "Structure" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "properties": { "@class": { "enum": [ "Molecule" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" } ], "default": null, "description": "Final output structure from the task", "title": "Structure" }, "state": { "$ref": "#/$defs/Status", "default": null, "description": "State of this task" }, "task_label": { "default": null, "description": "A description of the task", "title": "Task Label", "type": "string" }, "tags": { "anyOf": [ { "items": { "type": "string" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Metadata tags for this task document", "title": "Tags" }, "author": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Author extracted from transformations", "title": "Author" }, "identifier": { "anyOf": [ { "type": "object" }, { "type": "null" } ], "default": null, "description": "Identifier dictionary for known databases such as Materials Project {'type': 'MP', 'value': 'mp-7500'}", "title": "Identifier" }, "calcs_reversed": { "description": "The inputs and outputs for all Turbomole runs in this task.", "items": { "$ref": "#/$defs/Calculation" }, "title": "Calcs Reversed", "type": "array" }, "custodian": { "default": null, "description": "Information on the custodian settings used to run this calculation, parsed from a custodian.json file", "title": "Custodian" } }, "$defs": { "Calculation": { "description": "Full Turbomole calculation inputs and outputs.", "properties": { "dir_name": { "default": null, "description": "The directory for this Turbomole calculation", "title": "Dir Name", "type": "string" }, "turbomole_version": { "default": null, "description": "Turbomole version used to perform the calculation", "title": "Turbomole Version", "type": "string" }, "has_completed": { "$ref": "#/$defs/Status", "default": null, "description": "Whether Turbomole completed the calculation successfully" }, "input": { "$ref": "#/$defs/CalculationInput", "default": null, "description": "Turbomole input settings for the calculation" }, "output": { "$ref": "#/$defs/CalculationOutput", "default": null, "description": "The Turbomole calculation output" }, "completed_at": { "default": null, "description": "Timestamp for when the calculation was completed", "title": "Completed At", "type": "string" }, "task_name": { "default": null, "description": "Name of task given by custodian (e.g., relax1, relax2)", "title": "Task Name", "type": "string" }, "output_file_paths": { "additionalProperties": { "type": "string" }, "default": null, "description": "Paths (relative to dir_name) of the Turbomole output files associated with this calculation", "title": "Output File Paths", "type": "object" }, "run_type": { "default": null, "description": "Calculation run type (e.g., HF, HSE06, PBE)", "enum": [], "title": "RunType" }, "task_type": { "default": null, "description": "Calculation task type (e.g., Structure Optimization).", "enum": [], "title": "TaskType" }, "calc_type": { "default": null, "description": "Return calculation type (run type + task_type).", "enum": [], "title": "CalcType" } }, "title": "Calculation", "type": "object" }, "CalculationInput": { "description": "Summary of inputs for a Turbomole calculation.", "properties": { "structure": { "anyOf": [ { "properties": { "@class": { "enum": [ "Structure" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "properties": { "@class": { "enum": [ "Molecule" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" } ], "default": null, "description": "The input structure/molecule object", "title": "Structure" }, "turbomole_input": { "default": null, "description": "The Turbomole input used for this task", "title": "Turbomole Input", "type": "object" }, "dft": { "default": null, "description": "DFT parameters used in the last calc of this task.", "title": "Dft", "type": "object" }, "turbomole_global": { "default": null, "description": "Turbomole global parameters used in the last calc of this task.", "title": "Turbomole Global", "type": "object" } }, "title": "CalculationInput", "type": "object" }, "CalculationOutput": { "description": "Document defining Turbomole calculation outputs.", "properties": { "energy": { "default": null, "description": "The final total DFT energy for the calculation", "title": "Energy", "type": "number" }, "energy_per_atom": { "default": null, "description": "The final DFT energy per atom for the calculation", "title": "Energy Per Atom", "type": "number" }, "structure": { "anyOf": [ { "properties": { "@class": { "enum": [ "Structure" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "properties": { "@class": { "enum": [ "Molecule" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" } ], "default": null, "description": "The final structure/molecule from the calculation", "title": "Structure" }, "efermi": { "default": null, "description": "The Fermi level from the calculation in eV", "title": "Efermi", "type": "number" }, "is_metal": { "default": null, "description": "Whether the system is metallic", "title": "Is Metal", "type": "boolean" }, "bandgap": { "default": null, "description": "The band gap from the calculation in eV", "title": "Bandgap", "type": "number" }, "cbm": { "default": null, "description": "The conduction band minimum in eV (if system is not metallic)", "title": "Cbm", "type": "number" }, "vbm": { "default": null, "description": "The valence band maximum in eV (if system is not metallic)", "title": "Vbm", "type": "number" }, "ionic_steps": { "default": null, "description": "Energy, forces, and structure for each ionic step", "items": { "type": "object" }, "title": "Ionic Steps", "type": "array" } }, "title": "CalculationOutput", "type": "object" }, "Element": { "description": "Enum representing an element in the periodic table.", "enum": [ "H", "D", "T", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og" ], "title": "Element", "type": "string" }, "EmmetMeta": { "description": "Default emmet metadata.", "properties": { "emmet_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": "0.84.2rc7", "description": "The version of emmet this document was built with.", "title": "Emmet Version" }, "pymatgen_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": "2024.8.9", "description": "The version of pymatgen this document was built with.", "title": "Pymatgen Version" }, "run_id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The run id associated with this data build.", "title": "Run Id" }, "database_version": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The database version for the built data.", "title": "Database Version" }, "build_date": { "anyOf": [ { "format": "date-time", "type": "string" }, { "type": "null" } ], "description": "The build date for this document.", "title": "Build Date" }, "license": { "anyOf": [ { "enum": [ "BY-C", "BY-NC" ], "type": "string" }, { "type": "null" } ], "default": null, "description": "License for the data entry.", "title": "License" } }, "title": "EmmetMeta", "type": "object" }, "InputSummary": { "description": "Summary of inputs for a Turbomole calculation.", "properties": { "structure": { "anyOf": [ { "properties": { "@class": { "enum": [ "Structure" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "properties": { "@class": { "enum": [ "Molecule" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" } ], "default": null, "description": "The input structure object", "title": "Structure" }, "xc": { "default": null, "description": "Exchange-correlation functional used if not the default", "title": "Xc", "type": "string" } }, "title": "InputSummary", "type": "object" }, "OutputSummary": { "description": "Summary of the outputs for a Turbomole calculation.", "properties": { "structure": { "anyOf": [ { "properties": { "@class": { "enum": [ "Structure" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "properties": { "@class": { "enum": [ "Molecule" ], "type": "string" }, "@module": { "enum": [ "pymatgen.core.structure" ], "type": "string" }, "@version": { "type": "string" } }, "required": [ "@class", "@module" ], "type": "object" }, { "type": "null" } ], "default": null, "description": "The output structure object", "title": "Structure" }, "energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The final total DFT energy for the last calculation", "title": "Energy" }, "energy_per_atom": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The final DFT energy per atom for the last calculation", "title": "Energy Per Atom" }, "bandgap": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The DFT bandgap for the last calculation", "title": "Bandgap" }, "cbm": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "CBM for this calculation", "title": "Cbm" }, "vbm": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "VBM for this calculation", "title": "Vbm" }, "forces": { "anyOf": [ { "items": { "maxItems": 3, "minItems": 3, "prefixItems": [ { "type": "number" }, { "type": "number" }, { "type": "number" } ], "type": "array" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Forces on atoms from the last calculation", "title": "Forces" }, "stress": { "anyOf": [ { "maxItems": 3, "minItems": 3, "prefixItems": [ { "maxItems": 3, "minItems": 3, "prefixItems": [ { "type": "number" }, { "type": "number" }, { "type": "number" } ], "type": "array" }, { "maxItems": 3, "minItems": 3, "prefixItems": [ { "type": "number" }, { "type": "number" }, { "type": "number" } ], "type": "array" }, { "maxItems": 3, "minItems": 3, "prefixItems": [ { "type": "number" }, { "type": "number" }, { "type": "number" } ], "type": "array" } ], "type": "array" }, { "type": "null" } ], "default": null, "description": "Stress on the unit cell from the last calculation", "title": "Stress" } }, "title": "OutputSummary", "type": "object" }, "PointGroupData": { "description": "Defines symmetry for a molecule document", "properties": { "point_group": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The point group for the lattice", "title": "Point Group Symbol" }, "rotation_number": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Rotational symmetry number for the molecule", "title": "Rotational Symmetry Number" }, "linear": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "Is the molecule linear?", "title": "Molecule Linearity" }, "tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Distance tolerance to consider sites as symmetrically equivalent.", "title": "Point Group Analyzer Tolerance" }, "eigen_tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Tolerance to compare eigen values of the inertia tensor.", "title": "Interia Tensor Eigenvalue Tolerance" }, "matrix_tolerance": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Tolerance used to generate the full set of symmetry operations of the point group.", "title": "Symmetry Operation Matrix Element Tolerance" } }, "title": "PointGroupData", "type": "object" }, "Status": { "description": "Turbomole calculation state.", "enum": [ "successful", "failed" ], "title": "Status", "type": "string" } } }
- Fields:
- field calcs_reversed: List[Calculation] [Optional]#
The inputs and outputs for all Turbomole runs in this task.
- field custodian: Any = None#
Information on the custodian settings used to run this calculation, parsed from a custodian.json file
- field identifier: dict | None = None#
Identifier dictionary for known databases such as Materials Project {‘type’: ‘MP’, ‘value’: ‘mp-7500’}
- field input: InputSummary = None#
The input to the first calculation
- field output: OutputSummary = None#
The output of the final calculation
- field structure: Structure | Molecule = None#
Final output structure from the task
- classmethod from_directory(dir_name: ~pathlib.Path | str, output_file: str, additional_fields: ~typing.Dict[str, ~typing.Any] | None = None, output_cls: ~turbomoleio.output.data.BaseData = <class 'turbomoleio.output.files.ScfOutput'>) _TD_T[source]#
Create a task document from a directory containing the output of a define run.
- Parameters:
dir_name – The path to the folder containing the calculation outputs.
output_file – The output file
additional_fields – Dictionary of additional fields to add to output document.
output_cls – Class used to parse the output file.
- Returns:
ScfTaskDocument – A task document for the calculation.
Args – output_cls: