deac9f05b1
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
b0d2cc3052
we can build a plugin instead
2022-06-04 19:23:32 -04:00
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
3beb071d38
make plugin compilation settings with MSVC consistent and more compile specific
2022-06-04 05:15:14 -04:00
f68247ad6a
add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers
2022-06-03 05:10:00 -04:00
2da61d69a1
Merge pull request #3289 from akohlmey/collected-small-changes
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A few last minutes updates and fixes for the next patch release
2022-06-02 20:16:39 -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
8e415f0c00
try to enforce QUIP submodule update strategy
2022-06-01 22:26:35 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
3615639bdd
Check for a working internet connection.
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With this check we only do automatic downloads if the check passes
2022-05-28 04:55:10 -04:00
e2dd08a93e
Better handle file- or path-names with spaces
2022-05-28 04:55:10 -04:00
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
3662d998ee
fix typo + cut-n-paste error
2022-05-23 11:53:58 -04:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
46df8abe75
rename jpeg cmake file for consistency
2022-05-22 17:49:54 -04:00
d905d3fbf5
reorganize build settings and presets
2022-05-22 17:46:12 -04:00
1959cd7037
download, build, and link missing png and zlib libraries with CMake
2022-05-22 17:45:42 -04:00
7d3d986d18
download, build, and link a missing jpeg library with CMake
2022-05-22 14:03:20 -04:00
361e303177
fix cut-n-paste error
2022-05-19 04:14:31 -04:00
0c73c9307f
Add configurations for Intel Compilers on Windows
2022-05-18 23:20:57 -04:00
b5830aae83
suppress excessive warnings and undesired aborts with Intel LLVM compiler
2022-05-18 21:43:09 -04:00
c16f40eb7c
don't enable OpenMP together with CUDA for KOKKOS by default
2022-05-18 12:23:38 -04:00
acbeae075a
no need to suppress nvcc warnings about pragmas with Clang as host compiler
2022-05-18 12:17:06 -04:00
4f45ae2ef6
improve support for intel compilers on windows
2022-05-18 09:14:18 -04:00
ba0efbef31
include presets for intel compiler names on windows
2022-05-18 09:13:37 -04:00
7646592f05
recognize the new LLVM based intel compiler as intel compiler
2022-05-18 08:54:26 -04:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
55e0af930b
Merge pull request #3269 from yury-lysogorskiy/master
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Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 19:50:49 -04:00
72209b0617
Merge pull request #3258 from akohlmey/create-atoms-mesh
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Create atoms from STL mesh
2022-05-17 18:11:41 -04:00
8ffe2a206c
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 22:41:43 +02:00
326b833d7f
(temporarily) disable Kokkos deprecation warnings in CMake presets in preparation for stable release
2022-05-17 06:02:50 -04:00
9a9bb749fa
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-05-14 10:39:18 -04:00
2f0baa86d6
configure desired clang-tidy settings explicitly, must unset variable to turn off
2022-05-14 07:13:25 -04:00
3782eea7c4
must always compile MDI library with position independent code
2022-05-13 18:25:59 -04:00
056fd8be8f
always build yaml-cpp included in PACE as static library
2022-05-13 17:00:37 -04:00
59560c47a7
Small tweak
2022-05-13 14:23:27 -04:00
66abc00e3c
Add comment about MPI on Crusher
2022-05-13 13:33:27 -04:00
6722d3fb00
add simple STL binary to ASCII converter (based on Wikipedia specs)
2022-05-07 16:26:25 -04:00
81a8b0cf85
Add Kokkos HIP preset
2022-05-06 12:40:12 -06:00
5986e11d43
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.6.0
2022-05-06 12:04:00 -06:00
e5e3478afd
Update CMake
2022-05-05 12:30:37 -06:00
c05af749df
Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
2022-05-05 12:15:28 -04:00
cac9fcaf86
cannot build ELECTRODE package by default on native windows because it requires BLAS
2022-04-29 20:18:50 -04:00
8cdbf380cf
Add support for hipFFT backend in PPPMKokkos.
2022-04-27 09:22:59 +10:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
09187801c1
suppress nvcc unknown pragma warnings
2022-04-21 15:01:46 -04:00
1df430aef4
align with doc folder makefile
2022-04-21 12:02:05 -04:00
1a8ba25444
silence some excessive warning by the new Intel compilers
2022-04-21 07:58:43 -04:00
