c0c45be357
bugfix Fedora CMake compilation
2021-10-27 17:19:18 +02:00
9895d8436a
update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
2021-10-27 16:03:44 +02:00
4551bf4bc0
yaml-cpp-pace: bugfix in CMakeLists.txt
2021-10-26 10:19:11 +02:00
52d99700ec
Download and compile modified YAML-cpp 0.6.3 in namespace YAML_PACE
2021-10-25 17:34:08 +02:00
32049c3484
adopt for new multispecies PACE implementation
2021-09-29 16:04:09 +02:00
9906486578
correct paths to downloaded PACE package sources in lib
2021-09-22 12:40:19 -04:00
92b5b159e5
replace tabs and remove trailing whitespace in lib folder with updated script
2021-08-22 20:45:24 -04:00
fd24820603
rename USER-PACE to ML-PACE
2021-06-29 15:45:50 -04:00
85acf0b067
Remove unused imports
2021-05-10 18:42:27 -04:00
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
22a337b393
Updated READMEs in lib/pace and src/USER-PACE
2021-04-08 13:00:20 -06:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
73ee7805dc
remove GPL3 license terms from src/USER-PACE/pair_pace.*
...
delete lib/pace/CMakeLists.txt
2021-04-08 12:13:33 +02:00
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
f6f383bf99
add .gitignore file to lib/pace folder
2021-04-07 19:29:22 -04:00
29c78d022a
add lib/pace/Makefile.lammps
2021-04-07 19:54:35 +02:00
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
6a99f5b5c5
WIP:
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- 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
