Version 2.1.1

singraber released this 15 Feb 11:47

· 217 commits to master since this release

bae8f5f

New features

Now compatible with latest LAMMPS stable release 29Oct2020
Improved EW warnings in LAMMPS
Citation header in screen output
Restructured training to prepare for multi-network HDNNPs (e.g. 4G-HDNNP)
New training "properties" can be added more easily now

Bugfixes

Fixed bugs in makefiles
Fixed bug when creating scaling data

Assets 2