Published February 26, 2024
| Version v1.4.2
Software
Open
duartegroup/autodE: 1.4.2
- 1. University College London
- 2. @ispg-group, @PHOTOX, @KhanovaSkola
- 3. Schrodinger
Description
What's Changed
- Automatic differentiation for primitives by @shoubhikraj in https://github.com/duartegroup/autodE/pull/311
- More comprehensive primitive generation by @shoubhikraj in https://github.com/duartegroup/autodE/pull/314
- Speedup package import time by @danielhollas in https://github.com/duartegroup/autodE/pull/319
- Allow configurable ORCA output extensions by @t-young31 in https://github.com/duartegroup/autodE/pull/323
New Contributors
- @danielhollas made their first contribution in https://github.com/duartegroup/autodE/pull/319
Full Changelog: https://github.com/duartegroup/autodE/compare/v1.4.1...v1.4.2
Files
duartegroup/autodE-v1.4.2.zip
Files
(278 Bytes)
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md5:0968f5b590aa8e371b7e02f03e664662
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Additional details
Related works
- Is supplement to
- Software: https://github.com/duartegroup/autodE/tree/v1.4.2 (URL)