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Sella 2.2.0
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@ehermes ehermes released this 29 Aug 21:12
· 63 commits to master since this release
v2.2.0
1d9bf7b

This release has three major changes:

  • Implements support for arbitrary user-defined coordinates/constraints. Any twice-differentiable scalar-valued function of atomic coordinates can be added as a new coordinate type or enforced as a constraint. The derivatives are evaluated using automatic differentiation. See the Wiki for details on how to use this feature.
  • Implements support for inequality constraints (e.g. constraining some bond distance to be less than or equal to a threshold value).
  • Fixes up the IRC module be reworking the inner loop convergence criterion. This should solve the "Inner IRC loop failed to converge" error that plagues most IRC calculations.
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