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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Moved self.validate_input(...), self.program_version(...) and self.co… #24
…llect_wfn() calls inside the try/except block of adapter.compute(...) method. This allows us to catch any exceptions raised by these methods and return a proper exception.program_failure object for any qcop exceptions raised in .compute(). Fixed terachem_adapter.validate_input(...) so that it raises an AdapterInputError if qcparse reports an issue. Redefined the signature for adapter.collect_wfn() so that it can run without an output objects being created yet so it could be moved inside the .compute() try/except block.
…llect_wfn() calls inside the try/except block of adapter.compute(...) method. This allows us to catch any exceptions raised by these methods and return a proper exception.program_failure object for any qcop exceptions raised in .compute(). Fixed terachem_adapter.validate_input(...) so that it raises an AdapterInputError if qcparse reports an issue. Redefined the signature for adapter.collect_wfn() so that it can run without an output objects being created yet so it could be moved inside the .compute() try/except block.