d9abc3fcc0
update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
2023-01-03 11:56:44 -05:00
e033cebcdd
update lammps-user-pace version and checksum
2023-01-03 14:30:04 +01:00
8610fc6d33
simplify intel versions of electrode fixes
2023-01-03 12:32:12 +10:00
c9a3894d12
grammar
2022-12-28 17:11:18 -05:00
d47acfc0c4
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
2022-12-28 07:01:47 +01:00
afae6222b0
Update build instructions for COLVARS package
2022-12-27 20:02:44 -05:00
989ec1b859
remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars
2022-12-27 10:57:43 -05:00
cebb97e790
Merge branch 'develop' after the distributed-grids PR was merged into amoeba-gpu, noted some API changes in reverse_comm
2022-12-24 00:41:07 -06:00
adb27c6e3c
Update CMake
2022-12-23 08:56:00 -07:00
749adf3a59
one more tweak to allow more x86 platforms to use JIT with Lepton
2022-12-23 05:32:35 -05:00
acf683e9d0
define ASMJIT_STATIC to work around Windows issues
2022-12-23 01:35:05 -05:00
3a6492fc42
use JIT compiler only on Linux for now
2022-12-22 23:46:21 -05:00
a8c881aaf3
try to address linker issues with asmjit on older Linux machines
2022-12-22 23:09:09 -05:00
e59f99b440
add support for JIT compilation
2022-12-22 22:50:01 -05:00
91c498c413
suppres explicit exports/import in Lepton lib
2022-12-22 16:32:17 -05:00
5f934e3eae
add LEPTON package build system support for CMake
2022-12-21 18:28:35 -05:00
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
8af77c690c
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
88ac09a8c0
build system support: fix sgcmc may only be compiled if EAM is available
2022-12-13 16:35:19 -05:00
6365af8704
Merge branch 'develop' into distributed-grids
2022-12-01 10:38:55 -05:00
6c3ebc19b7
Merge branch 'develop' into gran-temp
2022-11-30 08:54:19 -05:00
b2c5c1fda4
Fixing cmake style header
2022-11-10 21:06:47 -07:00
d1dd8d3c11
Renaming files/classes, other small, misc updates
2022-11-10 16:06:36 -07:00
01b4600ba5
remove obsolete file
2022-11-10 07:11:22 -05:00
710197cd88
add MS-MPI support to CMake support for plugins
2022-11-04 23:00:34 -04:00
0de50f29f7
add option to use the MS-MPI SDK to cross-compile Windows binaries
2022-11-04 21:56:06 -04:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
74122040a3
add cmake support for generating gsm style header file
2022-11-02 20:20:06 -04:00
10d3b1a875
Merge pull request #3510 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2022-11-02 19:52:06 -04:00
902a07a83a
update for portability
2022-11-01 21:23:45 -04:00
3252424dea
Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-mliap-so3
2022-10-31 15:20:38 -07:00
6afa1d14d2
downgrade KOKKOS OpenMP check to version 3.1
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need to apply special exception for NVHPC/PGI compilers
2022-10-26 22:36:15 -04:00
ca6aba52bb
modernize OpenMP detection and check for omp.h in CMake
2022-10-26 22:35:41 -04:00
511e1bb7b9
Merge branch 'develop' into kokkos-mliap-so3
2022-10-24 19:03:42 -04:00
d313179917
add compatibility to VTK version 9.0 and above
2022-10-24 16:25:10 -04:00
005d72bf76
Merge branch 'develop' into kokkos-mliap-so3
2022-10-24 04:26:37 -04:00
2c4aa42c31
conditional compilation of ML-IAP package KOKKOS components with CMake
2022-10-24 04:22:48 -04:00
2aa1dfa6d6
replace one more suffix
2022-10-22 22:28:12 -04:00
caeaeb5d33
Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
2022-10-21 15:31:41 -04:00
5c4bb611d1
find cythonize executable on recent FreeBSD versions
2022-10-21 11:25:13 -04:00
4d2661433f
try to make more portable (in case this ever gets ported to windows)
2022-10-21 09:28:46 -04:00
ef83f78e1e
add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
2022-10-21 09:28:15 -04:00
ce50300534
Created a Kokkos version of the ML-IAP routines. Completed one model and
...
one descriptor along with the pair style and data member. To test the stack
one can run
lmp -k on g 1 -sf kk -pk kokkos neigh full newton on -in in.mliap.so3.Ni_Mo -echo both
and compare it to the non-kokkos results.
Results are identical for cuda/openmp/serial and non-kokkos
2022-10-21 09:45:18 +02:00
c10b5b02c0
Merge branch 'develop' into collected-small-changes
2022-10-17 22:40:01 -04:00
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
a218c2ad9c
Fix CMake build
2022-10-12 11:33:55 -06:00
c741eca953
detect clang-format version on Ubuntu 22.04LTS
2022-10-12 12:31:33 -04:00
c113253e2d
Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
2022-10-10 13:44:02 -07:00
1fb07387b9
Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
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BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
2022-10-10 14:57:13 -04:00
