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coltonbh avatar coltonbh commented on July 4, 2024

Patching the dirname to a temporary directory works. The next exception raised is:

Traceback (most recent call last):
  File "/home/cbh/dev/personal/QCEngine/little_test.py", line 95, in <module>
    res = test_opt()
  File "/home/cbh/dev/personal/QCEngine/little_test.py", line 78, in test_opt
    ret = qcng.compute_procedure(input_data, optimizer, raise_error=True)
  File "/home/cbh/dev/personal/QCEngine/qcengine/compute.py", line 149, in compute_procedure
    return handle_output_metadata(output_data, metadata, raise_error=raise_error, return_dict=return_dict)
  File "/home/cbh/dev/personal/QCEngine/qcengine/util.py", line 177, in handle_output_metadata
    raise ValueError(output_fusion["error"]["error_message"])
ValueError: geomeTRIC run_json error:
Traceback (most recent call last):
  File "/home/cbh/dev/personal/geomeTRIC/geometric/run_json.py", line 251, in geometric_run_json
    geometric.optimize.Optimize(coords, M, IC, engine, dirname, params)
  File "/home/cbh/dev/personal/geomeTRIC/geometric/optimize.py", line 705, in Optimize
    return optimizer.optimizeGeometry()
  File "/home/cbh/dev/personal/geomeTRIC/geometric/optimize.py", line 623, in optimizeGeometry
    self.calcEnergyForce()
  File "/home/cbh/dev/personal/geomeTRIC/geometric/optimize.py", line 234, in calcEnergyForce
    self.frequency_analysis(self.Hx0, 'first', False)
  File "/home/cbh/dev/personal/geomeTRIC/geometric/optimize.py", line 203, in frequency_analysis
    prefix = self.params.xyzout.replace("_optim.xyz", "").replace(".xyz", "")
AttributeError: 'NoneType' object has no attribute 'replace'

Because there is no value for xyzout on the Params object by default.

Attempting to use default.xyz as the default value...

from geometric.

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