Published February 26, 2024 | Version v1.4.2
Software Open

duartegroup/autodE: 1.4.2

Creators

  • 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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Additional details

Related works

Is supplement to
Software: https://github.com/duartegroup/autodE/tree/v1.4.2 (URL)