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.