0003e408505b4634961af84c1bd0f1503fe92f95,qcengine/programs/qchem.py,QChemHarness,get_version,#QChemHarness#,61

Before Change

            if "QC not defined" in exc["stdout"]:
                return safe_version("0.0.0")

            self.version_cache[which_prog] = safe_version(exc["stdout"].splitlines()[0].split()[-1])

        return self.version_cache[which_prog]

    def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicResult":

After Change

            mobj = re.search(r"Q-Chem\s+([\d.]+)\s+for", exc["stdout"])
            if mobj:
                self.version_cache[which_prog] = safe_version(mobj.group(1))

            // if "QC not defined" in exc["stdout"]:
            else:
                return safe_version("0.0.0")

Instances