|
|
fbbe66c8bd
|
Merge branch 'develop' into lepton-package
|
2023-01-06 17:53:23 -05:00 |
|
|
|
a218071b2b
|
Merge pull request #3574 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2023-01-06 16:24:19 -05:00 |
|
|
|
b2226f9c70
|
Merge pull request #3588 from srtee/electrode-intel
simplified intel suffix styles in ELECTRODE
|
2023-01-06 15:33:00 -05:00 |
|
|
|
f007eaf946
|
Merge branch 'develop' into collected-small-changes
|
2023-01-06 14:41:22 -05:00 |
|
|
|
9a8455f546
|
Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
|
2023-01-06 14:24:10 -05:00 |
|
|
|
3f496905d6
|
Merge branch 'develop' into lepton-package
|
2023-01-06 00:44:28 -05:00 |
|
|
|
01d9033e2d
|
Merge branch 'develop' into collected-small-changes
|
2023-01-05 23:36:45 -05:00 |
|
|
|
21d42336e2
|
massively simplify CMake code for using ML-IAP Python wrappers with KOKKOS
|
2023-01-03 20:53:14 -05:00 |
|
|
|
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
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
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 |
|
