df34480652b4a065228ed333f48b09aae4c43179,qcengine/programs/psi4.py,Psi4Executor,compute,#Psi4Executor#Any#Any#,53

Before Change


                raise ValueError(output_data["error"])

        // Move several pieces up a level
        if output_data["success"]:
            output_data["provenance"]["memory"] = round(output_data.pop("memory") / (1024**3), 3)  // Move back to GB
            output_data["provenance"]["nthreads"] = output_data.pop("nthreads")
            output_data["stdout"] = output_data.pop("raw_output", None)

After Change



            if "PSIO Error" in error_message:
                raise ResourceError(error_message)
            elif "SIGSEV" in error_message:
                raise RandomError(error_message)
            elif "TypeError: set_global_option" in error_message:
                raise InputError(error_message)
            elif "RHF reference is only for singlets" in error_message:
                raise InputError(error_message)
            else:
                raise UnknownError(error_message)

        // Move several pieces up a level
Italian Trulli
In pattern: SUPERPATTERN

Frequency: 4

Non-data size: 5

Instances


Project Name: MolSSI/QCEngine
Commit Name: df34480652b4a065228ed333f48b09aae4c43179
Time: 2019-05-20
Author: malorian@me.com
File Name: qcengine/programs/psi4.py
Class Name: Psi4Executor
Method Name: compute


Project Name: senarvi/theanolm
Commit Name: 22a25a30d9a7fca19e6ca59c5b6ee82241e126df
Time: 2016-01-18
Author: seppo.git@marjaniemi.com
File Name: theanolm/network.py
Class Name: Architecture
Method Name: from_description


Project Name: MolSSI/QCEngine
Commit Name: 5f56997b7336c6a3f965b78826ca8e50d0dd2a0e
Time: 2019-11-04
Author: malorian@me.com
File Name: qcengine/programs/qchem.py
Class Name: QChemHarness
Method Name: compute


Project Name: MolSSI/QCEngine
Commit Name: 2421277c33e742ca2811bd0915a052771d1ad9eb
Time: 2019-07-24
Author: sjrl423@gmail.com
File Name: qcengine/programs/molpro.py
Class Name: MolproHarness
Method Name: parse_output