Published December 15, 2021
| Version 3.0.0
Software
Open
qcscine/readuct: Release 3.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Add Newton trajectory scans, searching for transition state guesses
- Add option to automatically select mode for transition state search based on important atoms
- Improved sanity checks before calculations
- Removed 'allow_unconverged' option and replaced with 'stop_on_error' option, which is now available in all tasks
- Allow Conan distribution
- Allow PyPI distribution
Files
qcscine/readuct-3.0.0.zip
Files
(159.6 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/readuct/tree/3.0.0 (URL)