Published October 1, 2022
| Version v1.3.0
Software
Open
duartegroup/autodE: 1.3.0
Description
What's Changed
- Update bond definitions in https://github.com/duartegroup/autodE/pull/151
- 🐞 Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154
- Add frequency scaling in https://github.com/duartegroup/autodE/pull/158
- Improved on-board constrained optimisation in https://github.com/duartegroup/autodE/pull/153
- Generalise autodE methods in https://github.com/duartegroup/autodE/pull/161
- Improve exceptions in https://github.com/duartegroup/autodE/pull/166
- Remove Python v3.7 support in https://github.com/duartegroup/autodE/pull/170
- Allow defining a solvent_name in a TSguess in https://github.com/duartegroup/autodE/pull/167
- Add an adapt.+NEB TS finding method in https://github.com/duartegroup/autodE/pull/171
Full Changelog: https://github.com/duartegroup/autodE/compare/v1.2.3...v1.3.0
Files
duartegroup/autodE-v1.3.0.zip
Files
(21.5 MB)
Name | Size | Download all |
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md5:c3fb0ba584e2d13ca2e99cb858f3bbb1
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21.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/duartegroup/autodE/tree/v1.3.0 (URL)