v2.3.5

What's Changed

• Internals bug by @juditzador in #41
• changed np.infty to np.inf by @juditzador in #43
• Create py.typed by @Andrew-S-Rosen in #48
• Remove deprecated force_consistent parameter by @Andrew-S-Rosen in #46

New Contributors

• @juditzador made their first contribution in #41

Full Changelog: v2.3.4...v2.3.5

v2.3.4

What's Changed

• Use keyword argument names in Optimizer __init__ by @Andrew-S-Rosen in #37

Full Changelog: v2.3.3...v2.3.4

Sella 2.3.3

What's Changed

• Support jax>=0.4.25 by @Andrew-S-Rosen in #36

New Contributors

• @Andrew-S-Rosen made their first contribution in #36

Full Changelog: v2.3.2...v2.3.3

Sella 2.3.2

What's Changed

• Add keep_going keyword argument to IRC by @ehermes in #25

Full Changelog: v2.3.1...v2.3.2

Sella 2.3.1

What's Changed

• Add trajectory field to Sella object by @ehermes in #24
• Add the ability to define custom internal coordinates (previously only custom constraints worked)
• Fix some type hinting errors that were causing crashes for some users
• Other miscellaneous bug fixes in the internal coordinate module

Full Changelog: v2.3.0...v2.3.1

Sella 2.3.0

What's Changed

• Make IRC forward/reverse direction choice deterministic by @mjohnson541 in #15
• Add external Hessian function calculation to Sella by @ehermes in #19
• Add the ability to define custom internal coordinates and constraints by @ehermes in #21

New Contributors

• @mjohnson541 made their first contribution in #15

Full Changelog: v2.1.0...v2.3.0

Sella 2.2.0

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.

Sella 2.1.0

Sella release for upcoming paper on automated optimization of saddle point geometries in internal coordinates.