Comments (1)
See PR #28 for details regarding this issue.
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Related Issues (20)
- Think about adding `templating` when generating TS guesses
- Make global QM calculator object for Gaussian and Orca to inherit from
- Optimize RMSD value
- Be ready to run many jobs in parallel
- Missing unit tests for `autotst/data/update.py`
- TypeError: cannot serialize '_io.TextIOWrapper' while pickling conformer objects generated by HotBit HOT 5
- `ActionError` and `IndexError` while trying to get transition states of H abstraction reactions from importer HOT 1
- Symmetry number estimations not always accurate HOT 4
- resonance generation creates charged species HOT 1
- Add additional tests when validating IRCs
- Use pyslurm instead of subprocess to submit batch jobs
- input file for Job HOT 1
- Building of TSs with reactant and product species geometries HOT 1
- Look into ASE Gaussian Optimizers
- Loading RMG-database and TS database HOT 1
- Add type hint support for AutoTST HOT 1
- log to TS
- How to run AutoTST HOT 3
- Suggestion to increment cclib version HOT 1
- [Bug Report] AttributeError: module 'scipy.stats' has no attribute 'gibrat' HOT 2
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