329d546eea
Merge pull request #4078 from jmgoff/pace-mliap
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Update ML-IAP for ACE support
2024-04-16 22:42:17 -04:00
1b71576b6f
Update CMake and docs
2024-04-05 09:09:44 -06:00
e4035dd9d5
correct CMake script logic
2024-03-22 23:19:38 -04:00
cb1e18256e
Merge branch 'lammps:develop' into pace-mliap
2024-03-22 16:35:31 -06:00
8d4a384f34
Improve cuFFT detection in CMake, similar to HIP
2024-03-18 09:28:53 -06:00
af5c8bcd22
Merge branch 'develop' into pace-mliap
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# Conflicts:
# src/ML-IAP/compute_mliap.cpp
2024-03-12 09:05:46 -04:00
6dcfcc1a83
Update CMake
2024-03-06 17:57:10 -07:00
e0c0b2fe7e
fix cmake syntax error
2024-03-05 15:28:21 -05:00
b22ce0f4be
use platform neutral CMake property to export symbols
2024-02-25 21:58:35 -05:00
725156753a
remove superfluous warning
2024-02-25 21:51:34 -05:00
86ea5271d6
portability
2024-02-25 21:19:13 -05:00
b8c8b4d19b
use -rdynamic for re-exporting symbols when using plugins
2024-02-25 21:11:31 -05:00
e7b0c8b3c5
synchronize LAMMPS C++ interface CMake modules
2024-02-24 17:29:25 -05:00
c869783e72
warn about building LAMMPS with shared lib support for plugins
2024-02-24 09:21:20 -05:00
5de6853684
fix typo
2024-02-23 16:05:30 -05:00
325a7d99d6
error out when cuFFT is not found
2024-02-22 07:47:37 -05:00
e143bbb4dd
use a more "CMake" way to link to cuFFT with check in CMake config run
2024-02-21 10:49:31 -05:00
16b631858f
fix typo
2024-02-21 10:02:01 -05:00
e94d89ee3c
added mliap_enable_ace to opt in/out of ace functionality in mliap
2024-02-14 17:02:07 -07:00
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
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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
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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"
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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
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GPU package updates Dec 2023
2023-12-13 11:59:10 -05:00
