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coltonbh / qcop

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
3 stars 3 forks source link

Catch geometric exceptions in the geometric adapter and raise qcop Ge… #17

Closed coltonbh closed 7 months ago

coltonbh commented 7 months ago

…ometricError. Fixes issue where BigChem raises errors from geomeTRIC but when they are re-raised in ChemCloud without geometric installed the exception class cannot be found and crashes the server.

coltonbh commented 7 months ago

Closes #13

Closes #15 (Only print_stdout, does not handle arbitrary update_funcs)

Closes #14