Published June 3, 2024 | Version v1.4.3
Software Open

duartegroup/autodE: 1.4.3

Creators

  • 1. University College London
  • 2. @ispg-group, @PHOTOX, @KhanovaSkola
  • 3. Schrodinger
  • 4. TU Dortmund
  • 5. Carnegie Mellon University

Description

What's Changed

  • Template by @t-young31 in https://github.com/duartegroup/autodE/pull/326
  • Improve string parsing in reaction.delta method by @NilsHeunemann in https://github.com/duartegroup/autodE/pull/325
  • fix no solvent by @t-young31 in https://github.com/duartegroup/autodE/pull/334
  • Fix error in "atoms_to_xyz_file()" in "input_output.py" by @SijieFu in https://github.com/duartegroup/autodE/pull/332
  • Allow saving coordinate trajectory on disk by @shoubhikraj in https://github.com/duartegroup/autodE/pull/329
  • Refactor Hessian update by @shoubhikraj in https://github.com/duartegroup/autodE/pull/337
  • DHS improvements by @shoubhikraj in https://github.com/duartegroup/autodE/pull/338
  • DHS variable step size by @shoubhikraj in https://github.com/duartegroup/autodE/pull/342

New Contributors

  • @NilsHeunemann made their first contribution in https://github.com/duartegroup/autodE/pull/325
  • @SijieFu made their first contribution in https://github.com/duartegroup/autodE/pull/332

Full Changelog: https://github.com/duartegroup/autodE/compare/v1.4.2...v1.4.3

Files

duartegroup/autodE-v1.4.3.zip

Files (278 Bytes)

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Additional details

Related works

Is supplement to
Software: https://github.com/duartegroup/autodE/tree/v1.4.3 (URL)