668435380b
Make sure that yaml-cpp::yaml-cpp exists
2025-01-08 15:41:37 -07:00
ec7be395ea
ml-pace: update tag
2025-01-08 11:48:34 -07:00
88807c6ae6
ml-pace: allow linking to existing pace library
2024-11-25 16:18:50 -07:00
2c2007ff55
silence warnings
2024-06-27 18:52:58 -04:00
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
2e421b2eac
fix ML_PACE.cmake
2023-11-22 10:36:39 +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
63aa467959
add support of computing B-grads (and C-tilde grads)
2023-10-04 12:32:24 +02:00
d63d918dc5
correct logic
2023-02-06 23:59:24 -05:00
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
5d16bea899
implement download fallback URLs pointing to download.lammps.org for CMake
2023-01-31 16:35:06 -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
2f60db4aba
Merge remote-tracking branch 'upstream/develop' into upd/refactor-includes
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# Conflicts:
# cmake/Modules/Packages/ML-PACE.cmake
2022-10-15 18:07:07 +02:00
33681b5d84
WIP: update ML-PACE.cmake
2022-10-15 18:06:07 +02:00
c7560a63e3
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
2022-10-10 14:14:09 +02:00
502fd0eff8
ML-PACE.cmake: update tag and MD5 hashsum
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pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
2022-09-27 17:04:16 +02:00
d34d5139cb
use CMakeLists.txt file that ships with PACE library
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this sets the necessary define so that the compilation hack is no longer needed
2022-09-25 17:55:11 -04:00
fc830d1397
restore original ML-PACE CMake code and update for new dependencies
2022-09-25 17:10:49 -04:00
80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
afd8e1d060
ML-PACE.cmake: move library pace build configuration (CMakeLists.txt) to lammps-user-pace repo
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compute_pace.cpp: comment out logmessage
2022-06-27 12:37:33 +02:00
ab1913f240
- add pair_pace_al.cpp/h
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- upgrade ML-PACE.cmake: reuse local PACE codebase or download and unarchive (default behaviour)
- pair_pace.cpp: remove unused variable, change pACE->PACE
2022-06-23 15:12:30 +02:00
474e6a03d0
WIP: configuring ML-PACE.cmake to work with pace/al
2022-06-23 10:43:08 +02:00
a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
aad4d093b8
correctly handle the situation that the build folder may have multiple libs downloaded
2022-06-02 18:18:32 -04:00
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
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
8ffe2a206c
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 22:41:43 +02:00
056fd8be8f
always build yaml-cpp included in PACE as static library
2022-05-13 17:00:37 -04:00
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
c911cd52bb
whitespace
2021-10-27 08:24:07 -04:00
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
5e102e1bfe
ML-PACE.cmake: find_package(yaml-cpp 0.6.3 EXACT QUITE) first, otherwise dowload from github/yaml-cpp tag 0.6.3
2021-10-18 18:43:38 +02:00
cd526ad54c
try to find system libyaml-cpp v.0.6.3 library, otherwise use downloaded one
2021-10-14 15:16:48 +02:00
77d830bf3a
update YAML-CPP library target name to yaml-cpp-pace
2021-10-12 18:15:31 +02:00
32049c3484
adopt for new multispecies PACE implementation
2021-09-29 16:04:09 +02:00
d47f2aca53
recover compilation with CMake
2021-06-29 22:18:27 -04:00
fd24820603
rename USER-PACE to ML-PACE
2021-06-29 15:45:50 -04:00
