Types

Value types shared across many workflows — the vocabulary you use for preset, method, and structural inputs regardless of which workflow you're submitting.

Legacy enum members retained for parsing historical workflows are omitted below.

Enum members and their accepted string values are listed below. Import these types from rowan, not stjames.

Methods

Computational chemistry method.

HARTREE_FOCK = 'hf' class-attribute instance-attribute

HF3C = 'hf_3c' class-attribute instance-attribute

PBE = 'pbe' class-attribute instance-attribute

BP86 = 'bp86' class-attribute instance-attribute

B973C = 'b97_3c' class-attribute instance-attribute

B97D3BJ = 'b97_d3bj' class-attribute instance-attribute

R2SCAN = 'r2scan' class-attribute instance-attribute

R2SCAN3C = 'r2scan_3c' class-attribute instance-attribute

TPSS = 'tpss' class-attribute instance-attribute

M06L = 'm06l' class-attribute instance-attribute

PBE0 = 'pbe0' class-attribute instance-attribute

B3LYP = 'b3lyp' class-attribute instance-attribute

TPSSH = 'tpssh' class-attribute instance-attribute

M06 = 'm06' class-attribute instance-attribute

M062X = 'm062x' class-attribute instance-attribute

CAMB3LYP = 'camb3lyp' class-attribute instance-attribute

WB97XD3 = 'wb97x_d3' class-attribute instance-attribute

WB97XV = 'wb97x_v' class-attribute instance-attribute

WB97X3C = 'wb97x_3c' class-attribute instance-attribute

WB97MV = 'wb97m_v' class-attribute instance-attribute

WB97MD3BJ = 'wb97m_d3bj' class-attribute instance-attribute

DSDBLYPD3BJ = 'dsd_blyp_d3bj' class-attribute instance-attribute

SKALA = 'skala' class-attribute instance-attribute

AIMNET2_WB97MD3 = 'aimnet2_wb97md3' class-attribute instance-attribute

OMOL25_CONSERVING_S = 'omol25_conserving_s' class-attribute instance-attribute

UMA_S_OMOL = 'uma_s_omol' class-attribute instance-attribute

UMA_S_1_2_OMOL = 'uma_s_1_2_omol' class-attribute instance-attribute

UMA_M_OMOL = 'uma_m_omol' class-attribute instance-attribute

UMA_S_OMAT = 'uma_s_omat' class-attribute instance-attribute

UMA_S_1_2_OMAT = 'uma_s_1_2_omat' class-attribute instance-attribute

UMA_M_OMAT = 'uma_m_omat' class-attribute instance-attribute

UMA_S_OMC = 'uma_s_omc' class-attribute instance-attribute

UMA_S_1_2_OMC = 'uma_s_1_2_omc' class-attribute instance-attribute

UMA_M_OMC = 'uma_m_omc' class-attribute instance-attribute

ORB_V3_CONSERVATIVE_INF_OMAT = 'orb_v3_conservative_inf_omat' class-attribute instance-attribute

ORB_V3_CONSERVATIVE_OMOL = 'orb_v3_conservative_omol' class-attribute instance-attribute

GFN_FF = 'gfn_ff' class-attribute instance-attribute

GFN0_XTB = 'gfn0_xtb' class-attribute instance-attribute

GFN1_XTB = 'gfn1_xtb' class-attribute instance-attribute

GFN2_XTB = 'gfn2_xtb' class-attribute instance-attribute

G_XTB = 'g_xtb' class-attribute instance-attribute

PM6 = 'pm6' class-attribute instance-attribute

PM6_D3H4X = 'pm6_d3h4x' class-attribute instance-attribute

PM6_ORG = 'pm6_org' class-attribute instance-attribute

PM7 = 'pm7' class-attribute instance-attribute

OFF_SAGE_2_0_0 = 'off_sage_2_0_0' class-attribute instance-attribute

OFF_SAGE_2_2_1 = 'off_sage_2_2_1' class-attribute instance-attribute

OFF_SAGE_2_3_0 = 'off_sage_2_3_0' class-attribute instance-attribute

MANGO_1_0_0 = 'mango_1_0_0' class-attribute instance-attribute

Engines

Computational chemistry engine.

AIMNET2 = 'aimnet2' class-attribute instance-attribute

GPU4PYSCF = 'gpu4pyscf' class-attribute instance-attribute

MOPAC = 'mopac' class-attribute instance-attribute

OPENFF = 'openff' class-attribute instance-attribute

OMOL25 = 'omol25' class-attribute instance-attribute

ORB = 'orb' class-attribute instance-attribute

PSI4 = 'psi4' class-attribute instance-attribute

PYSCF = 'pyscf' class-attribute instance-attribute

QUANTUM_ESPRESSO = 'quantum_espresso' class-attribute instance-attribute

TBLITE = 'tblite' class-attribute instance-attribute

XTB = 'xtb' class-attribute instance-attribute

Tasks

Calculation task type.

ENERGY = 'energy' class-attribute instance-attribute

GRADIENT = 'gradient' class-attribute instance-attribute

OPTIMIZE = 'optimize' class-attribute instance-attribute

OPTIMIZE_TS = 'optimize_ts' class-attribute instance-attribute

CHARGE = 'charge' class-attribute instance-attribute

SPIN_DENSITY = 'spin_density' class-attribute instance-attribute

DIPOLE = 'dipole' class-attribute instance-attribute

HESSIAN = 'hessian' class-attribute instance-attribute

FREQUENCIES = 'frequencies' class-attribute instance-attribute

BAND_STRUCTURE = 'band_structure' class-attribute instance-attribute

ELASTIC_TENSOR = 'elastic_tensor' class-attribute instance-attribute

Corrections

Various post hoc corrections.

D3BJ = 'd3bj' class-attribute instance-attribute

D3 = 'd3' class-attribute instance-attribute

D4 = 'd4' class-attribute instance-attribute

GCP = 'gcp' class-attribute instance-attribute

Modes

Calculation accuracy mode.

AUTO = 'auto' class-attribute instance-attribute

RECKLESS = 'reckless' class-attribute instance-attribute

RAPID = 'rapid' class-attribute instance-attribute

CAREFUL = 'careful' class-attribute instance-attribute

METICULOUS = 'meticulous' class-attribute instance-attribute

DEBUG = 'debug' class-attribute instance-attribute

MANUAL = 'manual' class-attribute instance-attribute

Solvent

Solvent

Bases: LowercaseStrEnum

Implicit solvent.

SolventModel

Bases: LowercaseStrEnum

Implicit solvation model.

SolventSettings pydantic-model

Bases: Base

Implicit solvation settings.

:param solvent: solvent to use :param model: solvation model

Show JSON schema:

{
  "$defs": {
    "Solvent": {
      "description": "Implicit solvent.",
      "enum": [
        "water",
        "nitromethane",
        "nitrobenzene",
        "toluene",
        "benzene",
        "chlorobenzene",
        "carbontetrachloride",
        "dichloroethane",
        "dichloromethane",
        "chloroform",
        "diethylether",
        "diisopropylether",
        "dimethylsulfoxide",
        "tetrahydrofuran",
        "cyclohexane",
        "aceticacid",
        "hexane",
        "octane",
        "decane",
        "ethylacetate",
        "acetone",
        "acetonitrile",
        "methanol",
        "ethanol",
        "isopropanol",
        "octanol",
        "dimethylacetamide",
        "dimethylformamide",
        "n_methylpyrrolidone",
        "ethylene_glycol"
      ],
      "title": "Solvent",
      "type": "string"
    },
    "SolventModel": {
      "description": "Implicit solvation model.",
      "enum": [
        "pcm",
        "cpcm",
        "alpb",
        "cosmo",
        "cosmo2",
        "cosmors",
        "gbsa",
        "cpcmx",
        "smd"
      ],
      "title": "SolventModel",
      "type": "string"
    }
  },
  "description": "Implicit solvation settings.\n\n:param solvent: solvent to use\n:param model: solvation model",
  "properties": {
    "solvent": {
      "$ref": "#/$defs/Solvent"
    },
    "model": {
      "$ref": "#/$defs/SolventModel"
    }
  },
  "required": [
    "solvent",
    "model"
  ],
  "title": "SolventSettings",
  "type": "object"
}

Fields:

• solvent (Solvent)
• model (SolventModel)

Validators:

• cosmo2_requires_water

cosmo2_requires_water pydantic-validator

cosmo2_requires_water() -> Self

Validate that COSMO2 is only used with water.

Constraints

ConstraintType

Bases: LowercaseStrEnum

Different sorts of constraints.

Constraint pydantic-model

Bases: Base

Represents a single (absolute) constraint.

:param constraint_type: which type :param atoms: atoms in question (1-indexed) :param value: value to constrain to; leaving blank sets current value

Show JSON schema:

{
  "$defs": {
    "ConstraintType": {
      "description": "Different sorts of constraints.",
      "enum": [
        "bond",
        "angle",
        "dihedral",
        "freeze_atoms"
      ],
      "title": "ConstraintType",
      "type": "string"
    }
  },
  "description": "Represents a single (absolute) constraint.\n\n:param constraint_type: which type\n:param atoms: atoms in question (1-indexed)\n:param value: value to constrain to; leaving blank sets current value",
  "properties": {
    "constraint_type": {
      "$ref": "#/$defs/ConstraintType"
    },
    "atoms": {
      "items": {
        "exclusiveMinimum": 0,
        "type": "integer"
      },
      "title": "Atoms",
      "type": "array"
    },
    "value": {
      "anyOf": [
        {
          "type": "number"
        },
        {
          "type": "null"
        }
      ],
      "default": null,
      "title": "Value"
    }
  },
  "required": [
    "constraint_type",
    "atoms"
  ],
  "title": "Constraint",
  "type": "object"
}

Fields:

• constraint_type (ConstraintType)
• atoms (list[PositiveInt])
• value (float | None)

Validators:

• check_atom_list_length

PairwiseHarmonicConstraint pydantic-model

Bases: Base

Represents a harmonic constraint, with a characteristic spring constant.

:param atoms: which atoms to apply to :param force_constant: strength of attraction, in kcal/mol/Å :param equilibrium: distance at which force is zero

Show JSON schema:

{
  "description": "Represents a harmonic constraint, with a characteristic spring constant.\n\n:param atoms: which atoms to apply to\n:param force_constant: strength of attraction, in kcal/mol/\u00c5\n:param equilibrium: distance at which force is zero",
  "properties": {
    "atoms": {
      "maxItems": 2,
      "minItems": 2,
      "prefixItems": [
        {
          "exclusiveMinimum": 0,
          "type": "integer"
        },
        {
          "exclusiveMinimum": 0,
          "type": "integer"
        }
      ],
      "title": "Atoms",
      "type": "array"
    },
    "force_constant": {
      "exclusiveMinimum": 0,
      "title": "Force Constant",
      "type": "number"
    },
    "equilibrium": {
      "exclusiveMinimum": 0,
      "title": "Equilibrium",
      "type": "number"
    }
  },
  "required": [
    "atoms",
    "force_constant",
    "equilibrium"
  ],
  "title": "PairwiseHarmonicConstraint",
  "type": "object"
}

Fields:

• atoms (tuple[PositiveInt, PositiveInt])
• force_constant (PositiveFloat)
• equilibrium (PositiveFloat)

SphericalHarmonicConstraint pydantic-model

Bases: Base

Represents a spherical harmonic constraint to keep a system near the origin.

:param confining_radius: confining radius, in Å :param force_constant: strength of confinement, in kcal/mol/Å

Show JSON schema:

{
  "description": "Represents a spherical harmonic constraint to keep a system near the origin.\n\n:param confining_radius: confining radius, in \u00c5\n:param force_constant: strength of confinement, in kcal/mol/\u00c5",
  "properties": {
    "confining_radius": {
      "exclusiveMinimum": 0,
      "title": "Confining Radius",
      "type": "number"
    },
    "force_constant": {
      "default": 10,
      "exclusiveMinimum": 0,
      "title": "Force Constant",
      "type": "number"
    }
  },
  "required": [
    "confining_radius"
  ],
  "title": "SphericalHarmonicConstraint",
  "type": "object"
}

Fields:

• confining_radius (PositiveFloat)
• force_constant (PositiveFloat)