You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
This commit was created on GitHub.com and signed with GitHub’s verified signature.
Changed
SinglePointData.normal_modes_cartesian is defined precisely: each mode is a Cartesian displacement (not mass-weighted) scaled to unit length, dimensionless, in the input structure's frame and atom order, ordered like freqs_wavenumber, with arbitrary sign. The previous description ("displacements in Bohr") left the scale undefined, and programs disagreed.
The documentation site is built and published by a Docs workflow on every release tag (or by hand), instead of locally. Pinned pymdown-extensions below 11, which broke the docs build.