Comments (1)
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.
Related Issues (20)
- Energy restraints and PES modification design
- "pip install geometric" installs an outdated version, incompatible with recent pyscf HOT 1
- Cryptic error messages when trying to constrain linear torsions HOT 1
- Virtual site HOT 7
- ORCA support request HOT 4
- optimizer crash HOT 4
- New minor release? HOT 5
- [BUG] Logging configuration update causes issue in default case of no logging configured HOT 6
- Using all the cores while minimizing the structure HOT 1
- AttributeError: 'CartesianCoordinates' object has no attribute 'Prims' HOT 2
- geomeTRIC no longer producing .xyz file HOT 3
- TypeError when calling geomeTRIC from pyscf HOT 4
- Bug for constraints type "xyz" in run_json.py HOT 3
- Use of `os.exit` makes geomeTRIC unusable in pipelines HOT 2
- OpenMM warning log HOT 6
- Duplicate logging information HOT 4
- TURBOMOLE support? HOT 12
- Do geometric.internal.MultiDihedral constraints work? HOT 2
- Failed on creating a new Cartesian with the old Cartesian and the different in internal coordinate HOT 4
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from geometric.