schrodinger.application.jaguar.constants module

Constants used various Jaguar workflows

These include * physical constants: Aliases of mmshare/python/modules/schrodinger/utils/units.py. * property labels * units: Numerical values sourced from mmshare/python/modules/schrodinger/utils/units.py. * unit labels: in Unit enum * calculation types (ct): in CalcType enum

class schrodinger.application.jaguar.constants.Unit(value)

Bases: str, enum.Enum

An enumeration.

Hartree = 'Hartree'

HartreePerBohr = 'Hartree/Bohr'

AtomicMassUnit = 'amu'

Debye = 'Debye'

KcalPerMol = 'kcal/mol'

KJPerMol = 'kJ/mol'

Angstrom = 'Angstrom'

Bohr = 'Bohr'

Degree = 'degree'

Radian = 'radian'

InverseCentimeter = '1/cm'

MDynePerAngstrom = 'mDyne/Angstrom'

KilometersPerMol = 'km/mol'

DipoleStrength = 'DSU'

RotationalStrength = 'RSU'

Angstrom4 = 'Angstrom^4'

class schrodinger.application.jaguar.constants.CalcType(value)

Bases: str, enum.Enum

An enumeration.

HF = 'HF'

UHF = 'UHF'

ROHF = 'ROHF'

DFT = 'DFT'

UDFT = 'UDFT'

RODFT = 'RODFT'

SODFT = 'SODFT'

GVB = 'GVB'

GVBLMP2 = 'GVB/LMP2'

GVBRCI = 'GVB/RCI'

LMP2 = 'LMP2'

ROHFLMP2 = 'ROHF/LMP2'

USER = 'USER_HAM'

ATOMICAVG = 'ATOMIC-AVG'

OSS = 'OSS'

NDDO = 'NDDO'

SCHRODINGER_ANI = 'SCHRODINGER-ANI'

ANI_CC = 'ANI-CC'

QRNN = 'QRNN'

QRNN_TB = 'QRNN-TB'

QRNN_TB_TRANSFER = 'QRNN-TB_Transfer'

QRNN_TRANSFER = 'QRNN_Transfer'

class schrodinger.application.jaguar.constants.FatalErrors(value)

Bases: enum.IntEnum

These are error codes reported by Jaguar as “ERROR X: msg” in the .out file

BAD_INTERNALS = 1475

SCF_MAX_ITERS = 2256

STOP_RXN_FAIL = 5016

GEO_MAX_ITERS = 7019

IRC_IS_NOT_TS = 7020

OPT_STUCK = 7021

ZERO_NORM_TANGENT = 7043

LARGE_DIIS_ERROR = 7009

LARGE_DENSITY_CHANGE = 7010