This patch includes several important bug fixes, mainly for periodic calculations. In particular, periodic calculations are no longer sensitive to how tightly atoms are packed within the central cell in the input file, and the pre-compiled distribution of the Windows-only BZ program is operational again.
What's Changed
- MolSSI branding by @godotalgorithm in #184
- Fix translation vector summation cutoffs by @godotalgorithm in #186
- Fix symmetry operations in BZ by @godotalgorithm in #191
- Intel compiler updates for BZ by @godotalgorithm in #192
- Fix BZ symmetry bug (again) by @godotalgorithm in #193
- Fix input reading bug in SADDLE feature by @godotalgorithm in #194
Full Changelog: v22.1.0...v22.1.1
Contributors
godotalgorithm