072b0374e7
do not check for cmath with Intel compilers but assume it is there
2024-02-14 18:55:19 -05:00
ae39eb6569
include missing source file when compiling INTEL package
2024-02-14 18:54:59 -05:00
57321b308f
OpenMP library is not (yet) properly detected for CrayClang. Work around it.
2024-02-14 13:40:57 -05:00
5b645b631b
add detection for CrayClang to the OpenMP compatibility check
2024-02-13 11:09:25 -05:00
5aca8099e6
avoid installing libraries and headers for downloaded add-on libraries
2024-02-09 13:38:12 -05:00
9c6e88f575
use plumed version 2.8.3 by default
2024-02-09 05:09:47 -05:00
801c62dbde
updated library for better Windows portability
2024-02-09 04:14:14 -05:00
11580aea57
update OpenCL loader library to latest upstream version
2024-02-09 03:39:44 -05:00
960b22763d
Merge branch 'develop' into issue3775_fft_kokkos
2024-02-05 16:05:59 -05:00
8d673bdfcf
Merge pull request #4063 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2024-02-05 11:00:17 -05:00
ccd50a8958
add workaround for Cray's Clang based compiler to compile fmtlib
2024-02-01 12:12:03 -05:00
d490d24bba
update CMake script code to automatically chose heFFTe backed based on FFT choice
2024-02-01 12:10:53 -05:00
677c8258e2
fix cmake issues: always build static heFFTe libs, fixup git hash, cmake output
2024-01-31 16:19:55 -05:00
23ed9a0980
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-31 12:39:02 -05:00
a83a5165ee
simplify
2024-01-28 11:30:11 -05:00
a2b7a49c90
Remove HIP_PATH requirement from CMake build
...
It is not recommended to set the HIP_PATH environment variable anymore as it
may break hipcc in some cases.
We only used it for adding the necessary CMAKE_PREFIX_PATH, which after the
folder structure reorganization in 5.x was pointing to the same location
anyway.
Closes issue #3986
2024-01-26 15:19:41 -07:00
0a1362654b
make compiling QUIP library more reliable
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- replace any -std=f* flags when using GNU fortran with -std=gnu
- cancel parallel make and require serial compile to avoid race condition accessing modules
- increase maximum allowed size for arrays on the stack 100 times
2024-01-26 16:23:14 -05:00
9d68b0ecc5
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-25 09:03:52 -05:00
f7fdad8bc5
update external MDI library to version 1.4.26
2024-01-23 21:21:04 -05:00
930a717f5e
silence CMake warning about FindCUDA.cmake being obsolete
2024-01-20 22:59:13 -05:00
b47ad7acf4
Revert "make delete_bonds command code compatible with BPM package not being installed"
...
This reverts commit 715b030bd6
2024-01-17 15:46:03 -05:00
a131b90962
make delete_bonds command code compatible with BPM package not being installed
2024-01-12 16:19:11 -05:00
43642a6040
Kokkos 4 checks for compatible compilers so this is no longer needed.
2024-01-05 02:51:41 -05:00
8090af5649
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-04 21:11:54 -05:00
e26a762f88
improve compatibility of oneapi.cmake preset
2024-01-04 11:21:38 -05:00
dd1ac640ae
Added declaration for FFT_KOKKOS variable
2023-12-18 12:56:30 -05:00
cddce67931
Merge branch 'develop' into issue3775_fft_kokkos
2023-12-18 12:14:15 -05:00
bc7050ab50
Added LMP_HEFFTE to CMakeLists.txt to attempt to fix a merge conflict
2023-12-18 12:11:31 -05:00
bc47f4f3a3
Updated CMake preset files for kokkos-cuda and kokkos-hip
2023-12-18 11:56:23 -05:00
c45183d45c
Updated CMake build system to allow for FFT_KOKKOS parameter. Updated CMakeLists.txt to print the correct value when summarizing.
2023-12-14 15:38:45 -05:00
0c4a1cb21d
Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
...
GPU package updates Dec 2023
2023-12-13 11:59:10 -05:00
8104f68bc1
Merge pull request #3963 from mkstoyanov/heffte_integration
...
Heffte integration
2023-12-12 17:27:02 -05:00
76bf35fa4d
Added -allow-unsupported-compiler to nvcc for both CMake and traditional CUDA builds
2023-12-10 14:42:27 -06:00
e51a8ccfbf
Removed the unnecessary line since CUDA_BUILD_MULTIARCH is ON by default
2023-12-07 12:00:24 -06:00
e53b3c76f5
Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd
2023-12-05 15:32:57 -06:00
3c331321b3
update the naming convention
2023-12-01 15:12:23 -05:00
bc7d0f5d50
renamed cmake option
2023-12-01 15:12:23 -05:00
d0ae489dda
addressed some pr comments
2023-12-01 15:12:23 -05:00
a6e629f4e4
update variable names
2023-12-01 15:12:23 -05:00
77ad067458
added documentation
2023-12-01 15:12:23 -05:00
03b6b2d030
enable automatically downlowding of heffte
2023-12-01 15:12:23 -05:00
5bbdfe5b4f
enabled the use of heffte for the cpu backend
2023-12-01 15:12:23 -05:00
87c9891c07
Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
2023-11-28 09:13:37 +01:00
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
...
upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
2023-11-25 23:04:18 +01:00
e4149035fa
restore using nvcc_wrapper with kokkos-cude.cmake preset
2023-11-25 05:58:43 -05:00
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
...
- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
2023-11-22 10:19:18 +01:00
6b822c1d0e
Update CMake
2023-11-21 15:13:56 -07:00
fc28fc318b
Update CODEOWNERS for cmake
2023-11-21 10:57:33 -07:00
