Comments (6)
dgasmith
commented on July 17, 2024
1
Agreed, that some CLI data would be useful. Perhaps more inline with the other QCA CLI's:
QCEngine info- Show information as listed above.QCEngine run *program* *json_file/json_data*- Executes the program from inputQCEngine run-procedure *procedure* *json*- Executes the procedure.
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loriab
commented on July 17, 2024
a qcengine --info command might be a good idea. print
- where qcengine is running from
- version of qcengine and qcel
- all interfaced programs (for this qcng version)
- all detected programs along with their version and location
- ditto procedures
- default
Config
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mattwelborn
commented on July 17, 2024
@dgasmith 0.9.0 or no?
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dgasmith
commented on July 17, 2024
I say no, but hopefully before the release. Does the proposed CLI seem reasonable?
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mattwelborn
commented on July 17, 2024
I'm happy with the proposed CLI.
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mattwelborn
commented on July 17, 2024
Closed by PR #132.
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Related Issues (20)
- xTB conda installation not registered correctly with QCEngine HOT 11
- SUGGESTION: Cohere `qcng.compute()` call stack naming consistencies and annotations to improve clarity HOT 9
- Xtb ignores `ncores` HOT 5
- How to correctly do geometry optimization? HOT 2
- Capturing NWChem stdout in memory causes OOM problems
- Bond orders for atomatic systems in OpenFF HOT 1
- OpenFF requires chirality centers
- s-dftd3 test refs
- mopac test refs HOT 3
- Multi-step calculations with NWChem
- 7 tests fail HOT 9
- 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
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