9a8455f546
Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
2023-01-06 14:24:10 -05:00
3bf527d070
Merge pull request #3579 from akohlmey/linalg-in-cpp
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Convert linalg library from Fortran to C++
2023-01-05 21:16:06 -05:00
21d42336e2
massively simplify CMake code for using ML-IAP Python wrappers with KOKKOS
2023-01-03 20:53:14 -05:00
e033cebcdd
update lammps-user-pace version and checksum
2023-01-03 14:30:04 +01:00
4552a2791d
add explicit dependency and link on linalg when used
2022-12-28 21:41:31 -05:00
6e60131f14
Windows portability changes
2022-12-28 20:53:53 -05:00
9d06a3b9a1
with linalg now being C++, a few more packages can be built natively on Windows
2022-12-28 17:18:33 -05:00
c5a87f75d6
convert linalg library from Fortran to C++
2022-12-28 13:18:38 -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
73c95d43af
whitespace
2022-12-21 22:33:15 -05:00
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
88ac09a8c0
build system support: fix sgcmc may only be compiled if EAM is available
2022-12-13 16:35:19 -05:00
8248b5bc18
Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
2022-12-13 13:00:31 -07:00
6365af8704
Merge branch 'develop' into distributed-grids
2022-12-01 10:38:55 -05:00
1df948b26b
add ML-POD package to relevant CMake presets
2022-11-27 17:16:13 -05:00
e2d6bb0c31
Merge branch 'develop' into pod-updates
2022-11-22 18:32:20 -05:00
d75bf01b2d
create Makefile for ML-POD
2022-11-20 14:13:51 -05:00
01b4600ba5
remove obsolete file
2022-11-10 07:11:22 -05:00
da929b4f7f
Fix merge conflicts
2022-11-07 17:37:50 -07:00
0a0ac226d1
Merge remote-tracking branch 'akohlmey/support-msmpi' into collected-small-changes
2022-11-07 11:21:16 -05:00
09e490db40
add support for building/using the ADIOS package without MPI
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This needs the ADIOS2 installation being configured accordingly.
2022-11-07 07:24:17 -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
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
0d47dc250a
drop special OpenMP flags from presets. Will be detected by FindOpenMP.
2022-10-26 22:37:04 -04:00
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
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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
c206cbf6d1
KOKKOS_ARCH output is always empty, so no need to print it
2022-10-14 16:16:08 -04:00
efdd29817b
update install targets for main folder headers for "make install"
2022-10-12 21:39:12 -04:00
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
c7560a63e3
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
2022-10-10 14:14:09 +02:00
