zadorlab/sella v2.4.0

Major performance improvements targeting MLIP applications

on GitHub

What's Changed

• Fix broken tests, add guards to divide by zero, minor other bugfixes by @levineds in #62
• Fix TRIC bugs and add improper dihedrals for planar centers by @levineds in #63
• Performance improvements by @levineds in #64
• fix: switch to compatible setup using only pyproject.toml and environment.yml by @MartinRJDagleish in #67
• Fix linear molecule rotation NaN by @levineds in #68

New Contributors

• @levineds made their first contribution in #62
• @MartinRJDagleish made their first contribution in #67

Full Changelog: v2.3.5...v2.4.0