Published September 27, 2024
| Version v1.4.4
Software
Open
duartegroup/autodE: 1.4.4
Creators
- 1. University College London
- 2. @ispg-group, @PHOTOX, @KhanovaSkola
- 3. @rowansci
- 4. TU Dortmund
- 5. Carnegie Mellon University
Description
What's Changed
- Improved CRFO and PRFO optimiser by @shoubhikraj in https://github.com/duartegroup/autodE/pull/344
- Fix compatibility with numpy v2.0 by @t-young31 in https://github.com/duartegroup/autodE/pull/348
- Add combination of bonds primitive and trust radius optimiser by @shoubhikraj in https://github.com/duartegroup/autodE/pull/345
- Improve DIC to Cartesian transformation by @shoubhikraj in https://github.com/duartegroup/autodE/pull/349
- More comprehensive optimiser convergence checks by @shoubhikraj in https://github.com/duartegroup/autodE/pull/351
Full Changelog: https://github.com/duartegroup/autodE/compare/v1.4.3...v1.4.4
Files
duartegroup/autodE-v1.4.4.zip
Files
(293 Bytes)
| Name | Size | Download all |
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md5:6b1b7d944baaacac19fc21acc61f1655
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293 Bytes | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/duartegroup/autodE/tree/v1.4.4 (URL)