11 Commits

Author	SHA1	Message	Date
Yury Lysogorskiy	9895d8436a	update/clean downloading the ML-PACE/v.2021.10.25.tar.gz	2021-10-27 16:03:44 +02:00
Yury Lysogorskiy	4551bf4bc0	yaml-cpp-pace: bugfix in CMakeLists.txt	2021-10-26 10:19:11 +02:00
Yury Lysogorskiy	52d99700ec	Download and compile modified YAML-cpp 0.6.3 in namespace YAML_PACE	2021-10-25 17:34:08 +02:00
Yury Lysogorskiy	32049c3484	adopt for new multispecies PACE implementation	2021-09-29 16:04:09 +02:00
Axel Kohlmeyer	92b5b159e5	replace tabs and remove trailing whitespace in lib folder with updated script	2021-08-22 20:45:24 -04:00
Richard Berger	85acf0b067	Remove unused imports	2021-05-10 18:42:27 -04:00
Yury Lysogorskiy	7b45b691f4	pair_pace.cpp: check that units are "metal" ... update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file add first comment line for potentials/Cu-PBE-core-rep.ace	2021-04-09 13:31:40 +02:00
Yury Lysogorskiy	d1fd2f74d1	update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2 ... update lib/pace/Makefile: -O3 optimization	2021-04-08 16:06:05 +02:00
Yury Lysogorskiy	d22d6ad45d	cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces) ... lib/pace: add Makefile, Install.py use make remove the LICENSE from src/USER-PACE	2021-04-08 11:52:49 +02:00
Yury Lysogorskiy	3de3302767	remove source files from lib/pace; ... add lib/pace/Install.py to automatically download the source files from github/ICAMS/lammps-user-pace; add lib/pace/CMakeLists.txt to build libpace.a add lib/pace/README update src/USER-PACE/Install.sh	2021-04-07 12:20:24 +02:00
Yury Lysogorskiy	6a99f5b5c5	WIP: ... - no auto-download of user-pace src yet - lib/pace/*.cpp,*.h are provided explicitly yet. - implement CMake integration in USER-PACE.cmake and in CMakeLists.txt	2021-04-06 17:24:54 +02:00