A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
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Capture geometric (or any other external package error) and wrap with `QCOPException` class #13
When geomeTRIC raises an exception (e.g., failed to converge) we get various ChemCloud server errors (same issue Umberto was having). This is because the exception is not caught and raises under the QCOP banner so when the ChemCloud server re-raises the error from celery (result.ready()) the exception class doesn't exist because geometric is not installed on the server so an exception is raised and the server returns a 500.
I need to capture all external package exceptions--like QCEngine exceptions--and wrap them in a QCOP exception class.
coltonbh
commented
9 months ago
When geomeTRIC raises an exception (e.g., failed to converge) we get various ChemCloud server errors (same issue Umberto was having). This is because the exception is not caught and raises under the
QCOPbanner so when the ChemCloud server re-raises the error from celery (result.ready()) the exception class doesn't exist becausegeometricis not installed on the server so an exception is raised and the server returns a 500.I need to capture all external package exceptions--like
QCEngineexceptions--and wrap them in aQCOPexception class.