* Added an alternative interstitial finder that works with a grid-based structure-motif search. (Nils Zimmermann) * Optional possibility to specify that the saddle_point in the NEB should have a zero slope. (David Waroquiers) * Read intensity and normal modes for Gaussian. (Germain Salvato Vallverdu) * Minor bug fixes.
4.5.2
Not secure
* Minor bug fix for POTCAR settings.
4.5.1
Not secure
* You can now specify a different default functional choice for pymatgen by setting PMG_DEFAULT_FUNCTIONAL in .pmgrc.yaml. For use with newer functional sets, you need to specify PBE_52 or PBE_54 for example. * Switch to ISYM 3 by default for HSE. * Updates to FEFF> * Misc bug fixes and startup speed improvements.
4.5.0
Not secure
* Major speed up of initial load. * Collection of misc changes.