Comments (3)
loriab
commented on August 16, 2024
uggh. For dftd3 alone, do you consider using their internal b2a conversion in qcng as a potential fix or an anathema?
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dgasmith
commented on August 16, 2024
This is a user input error due to a lack of clarity of units. I don't consider this a DFTD3 issue beyond our parser pinning an incorrect cause to the issue.
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loriab
commented on August 16, 2024
closed by #194
If anyone has an input that can trigger this error, please post, and I can try to classify errors further.
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Related Issues (20)
- Uses deprecated yaml.load()
- Tests look for the program mopac when the mopac package installs the program mopac7 HOT 3
- qcengine/programs/tests/test_programs.py::test_mopac_task runs for 200+ minutes HOT 1
- The test qcengine/programs/tests/test_programs.py::test_psi4_task runs forever
- add r2scan-3c and b97-3c to gcp harness
- handle_output_metadata deletes .extras values if they were returned on a FailedOperation object HOT 1
- Importing qcengine breaks OpenMPI programs HOT 2
- Inconsistent number of threads used by the geometry optimizers HOT 5
- 'psi4 --version' times out HOT 1
- AttributeError: module 'configparser' has no attribute 'SafeConfigParser' when building on Fedora rawhide HOT 2
- Psi4 `_handle_output` stops retries
- Torsiondrive procedure still uses `local_options` HOT 1
- ncores and jobs_per_node
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- How to get CCSD(T) dipoles via qcengine? HOT 2
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- ESP grid files from psi4. HOT 2
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- Incorrect basis set capitalization in CFOUR harness HOT 2
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