|
|
930a717f5e
|
silence CMake warning about FindCUDA.cmake being obsolete
|
2024-01-20 22:59:13 -05:00 |
|
|
|
faef34a8d4
|
Merge branch 'develop' into rheo
|
2024-01-12 13:26:38 -07:00 |
|
|
|
073a72d933
|
fixing merge conflicts
|
2024-01-12 11:12:02 -07:00 |
|
|
|
43642a6040
|
Kokkos 4 checks for compatible compilers so this is no longer needed.
|
2024-01-05 02:51:41 -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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
3c73882a68
|
update Purge.list and avoid redundant checks
|
2023-11-19 08:59:27 -05:00 |
|
|
|
ceed4c7db8
|
for consistency with CMake 3.12+ we should set Python_EXECUTABLE instead of PYTHON_EXECUTABLE
|
2023-10-24 07:51:54 -04:00 |
|
|
|
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 |
|
|
|
a86c0ed671
|
suppress pointless warning by MSVC++ compilers
|
2023-08-19 17:48:03 -04:00 |
|
|
|
2728f6763e
|
updated output and cross-check
|
2023-08-14 18:47:27 -04:00 |
|
|
|
b53c564190
|
update clang-format detection for compatibility with Debian
|
2023-08-14 15:13:43 -04:00 |
|
|
|
ecb28e8e2e
|
Merge branch 'develop' into cmake-3.16
|
2023-08-04 04:26:30 -04:00 |
|
|
|
e467461cac
|
Merge pull request #3736 from lammps/always-exceptions
Always throw exceptions for errors
|
2023-08-03 21:00:19 -04:00 |
|
|
|
2305c4cb30
|
Merge branch 'develop' into cmake-3.16
|
2023-08-03 17:39:15 -04:00 |
|
|
|
794e3d11df
|
Merge pull request #3670 from stanmoore1/kk_update_4.0
Update Kokkos library in LAMMPS to v4.1.0
|
2023-08-03 17:36:22 -04:00 |
|
|
|
6e9a6e6b0b
|
Merge pull request #3856 from akohlmey/remove-mscg-package
Remove MSCG package from LAMMPS distribution
|
2023-08-03 17:29:56 -04:00 |
|
|
|
4ed98083e0
|
Merge branch 'develop' into always-exceptions
# Conflicts:
# src/library.cpp
|
2023-08-03 16:50:50 -04:00 |
|
|
|
e0055ea929
|
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
|
2023-08-03 13:42:48 -06:00 |
|
|
|
6b50daf5b7
|
Merge branch 'collected-small-fixes' into lammps-gui
# Conflicts:
# cmake/CMakeLists.txt
|
2023-08-01 03:07:56 -04:00 |
|
|
|
b87ced52b4
|
first minimal stab at LAMMPS GUI
|
2023-07-24 19:07:33 -04:00 |
|
|
|
e299fa9aab
|
add option to skip building for multiple GPU archs
|
2023-07-20 14:00:21 -04:00 |
|
|
|
7aec563b86
|
building lammps-shell requires pkg-config
|
2023-07-18 17:02:48 -04:00 |
|
|
|
9b7bd71ab6
|
remove MSCG package from LAMMPS distribution
|
2023-07-16 21:04:58 -04:00 |
|
|
|
78470febbd
|
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
|
2023-07-14 17:59:15 -06:00 |
|
|
|
5878040f26
|
skip undesired 'make install' targets from bundled Kokkos library
|
2023-07-01 18:44:57 -04:00 |
|
|
|
b50fc0be78
|
remove obsolete CONFIGURE_DEPENDS backward compatibility hack
|
2023-06-30 23:19:53 -04:00 |
|
|
|
71b48253e8
|
remove special case CMake code for versions before 3.16
|
2023-06-30 23:15:37 -04:00 |
|
|
|
7c9b7eecf3
|
Update CMake
|
2023-06-29 10:48:35 -06:00 |
|
|
|
fc365d3d5f
|
Merge branch 'develop' into always-exceptions
|
2023-06-22 10:53:36 -04:00 |
|
|
|
e1573a11a6
|
Update CMake
|
2023-06-05 15:07:07 -06:00 |
|
|
|
39eaab5278
|
Merge branch 'kk_update_3.7.2' of github.com:stanmoore1/lammps into kk_update_4.0
|
2023-06-05 11:05:26 -06:00 |
|
|
|
741db3da28
|
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
|
2023-06-05 10:55:24 -06:00 |
|
