0b35b98722
add missing define to fix building ML-PACE with conventional build
2023-12-13 11:30:17 -05:00
99f0a7aa8e
upd version string in ML-PACE package
2023-11-27 22:38:35 +01:00
c0631c9bd2
add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
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upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
2023-11-25 23:04:18 +01:00
77549414ae
- implementation of ZBL-core repulsion with smooth transition from ACE to ZBL + Kokkos implementation
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- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
2023-11-22 10:19:18 +01:00
d29ae7af92
upd ML-PACE.cmake and Install.py (new version v.2023.10.04 and checksum) that should fix build issues with KOKOKOS
2023-10-13 12:05:28 +02:00
0536e0e7b3
upd Install.py (new version v.2023.10.04.pre and checksum)
2023-10-04 12:38:25 +02:00
b8b5e385b6
Merge pull request #3630 from akohlmey/download-fallback
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Fallback URLs for downloading external libraries
2023-02-01 14:40:13 -05:00
89b37c51df
implement download fallback for traditional make build
2023-02-01 06:47:25 -05:00
83b578f604
BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
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extra update doc/src/pair_pace.rst
2023-01-31 21:08:32 +01:00
e033cebcdd
update lammps-user-pace version and checksum
2023-01-03 14:30:04 +01:00
fc8d9207c6
update Makefile.lammps, too.
2022-10-17 12:22:28 -04:00
a981843686
forgot updated Makefile
2022-10-17 11:51:50 -04:00
9f20347375
update PACE library for conventional build
2022-10-15 15:10:01 -04:00
341bb57555
Update Install.py
2022-10-10 08:45:33 -07:00
de28c9b19c
propagate new pace lib version tage and hash to lib/pace/Install.py
2022-09-27 15:27:43 -04:00
dcf9082591
Makefile.lammps: add empty line
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Install.py: remove older versions
2022-07-07 23:35:58 +02:00
80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
bd10d17be9
(WIP)
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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
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
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- 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
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
8ffe2a206c
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 22:41:43 +02:00
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"
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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.*
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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)
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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;
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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
