v1.0.1

wxj6000 released this 25 Aug 05:08

· 80 commits to master since this release

45422bd

What's Changed

Bugfix in rks.reset by @wxj6000 in #191. The bug leads to the failure of geometry optimization with direct SCF (#190)
Bugfix when CUDA unified memory is disabled. Removed CUDA unified memory in libxc, and reduced the overhead in calling libxc @wxj6000 in #180, #189
Bugfix and Improvement in opt_driver by @wxj6000 in #187 #197
Support SMD in opt_driver and dft driver @liuyu-chem1996 in #196
Support thermo calculation in dft_driver @liuyu-chem1996 in #192

New Contributors

@liuyu-chem1996 made their first contribution in #192

Full Changelog: v1.0...v1.0.1

Contributors

wxj6000 and liuyu-chem1996

Assets 2