schrodinger.application.jaguar.constants module¶
Constants used in unit conversion. Numerical values sourced from mmshare/python/modules/schrodinger/utils/units.py
- class schrodinger.application.jaguar.constants.FatalErrors(value)[source]¶
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¶