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: schrodinger.StrEnum

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: schrodinger.StrEnum

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'
XTB = 'GFN2-xTB'
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