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, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
schrodinger.StrEnum- 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, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
schrodinger.StrEnum- 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, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
enum.IntEnumThese 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¶