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bd10d17be91f6f42d4d2968157e5719f948d5c3d
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16 Commits

Author SHA1 Message Date
Yury Lysogorskiy
bd10d17be9 (WIP) 
lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
 2022-06-23 16:55:56 +02:00
Yury Lysogorskiy
2a054c17be - set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there 
- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
 2022-06-02 23:01:54 +02:00
Yury Lysogorskiy
2085c10002 update version of lib-pace to v.2021.10.25.fix2 2022-05-25 17:56:24 +02:00
Yury Lysogorskiy
8ffe2a206c Update ML-PACE installation to v.2021.10.25.fix version 2022-05-17 22:41:43 +02:00
Yury Lysogorskiy
c0c45be357 bugfix Fedora CMake compilation 2021-10-27 17:19:18 +02:00
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