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lammps
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10 Commits

Author SHA1 Message Date
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
Aidan Thompson 22a337b393 Updated READMEs in lib/pace and src/USER-PACE 2021-04-08 13:00:20 -06:00
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 73ee7805dc remove GPL3 license terms from src/USER-PACE/pair_pace.* 
delete lib/pace/CMakeLists.txt
 2021-04-08 12:13:33 +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
Axel Kohlmeyer f6f383bf99
add .gitignore file to lib/pace folder 2021-04-07 19:29:22 -04:00
Yury Lysogorskiy 29c78d022a add lib/pace/Makefile.lammps 2021-04-07 19:54:35 +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