Comments (3)
leeping
commented on July 23, 2024
Could you submit a PR with this change? :) Does this affect anything outside of geomeTRIC (i.e. things on the QCFractal side)?
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yudongqiu
commented on July 23, 2024
Sure. I think if QCFractal tries to call geometric.run_json.geometric_run_json() with the "xyz" constraints, it will result in an error in the current implementation. Fixing the bug here should fix it for QCFractal, too.
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dgasmith
commented on July 23, 2024
+1 for @yudongqiu's comment. Since we pass through options this will work just fine.
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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- "pip install geometric" installs an outdated version, incompatible with recent pyscf HOT 1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
- [BUG] Running Transition=True fails with geometric_run_json HOT 1
- 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
- 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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