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
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
1e1311cf40
Merge pull request #3478 from wmbrownIntel/gpu_init_fix
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GPU Package Initialization Fixes
2022-10-09 17:57:12 -04:00
50263021b6
must check for DESTDIR environment variable during "make install" NOT during configuring
2022-10-08 16:17:57 -04:00
878c56da69
revert to using --prefix, but only use --root when DESTDIR is set
2022-10-08 15:39:03 -04:00
90b590dd3b
synchronize intel compiler flag tweaks with cmake, turn off one more warning
2022-10-08 10:54:33 -04:00
60c12540db
Merge branch 'develop' into fix-cmake-python-install
2022-10-07 17:04:29 -04:00
7157643fdd
Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
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ML_PACE with extrapolation grade / active learning
2022-10-05 20:16:13 -04:00
6ebd520b4f
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
2022-10-04 14:59:48 -06:00
923caf6281
Update CMake
2022-10-04 14:14:45 -06:00
82d6c1de99
recover MDI library build with windows cross-compilation
2022-10-04 15:48:01 -04:00
2d3e4fdd9a
make MDI package cmake config compatible with multi-config builders
2022-10-03 16:07:00 -04:00
840e3398b8
silence warning with CMake 3.24 and later
2022-10-03 16:06:59 -04:00
5da63b1e1d
Merge branch 'develop' into feature/pace-al
2022-09-27 14:01:58 -04:00
502fd0eff8
ML-PACE.cmake: update tag and MD5 hashsum
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pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
2022-09-27 17:04:16 +02:00
d34d5139cb
use CMakeLists.txt file that ships with PACE library
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this sets the necessary define so that the compilation hack is no longer needed
2022-09-25 17:55:11 -04:00
fc830d1397
restore original ML-PACE CMake code and update for new dependencies
2022-09-25 17:10:49 -04:00
2e3fc4c054
Merge branch 'develop' into feature/pace-al
2022-09-25 16:01:48 -04:00
c581fca39a
Merge branch 'develop' into mliappy_unified
2022-09-24 03:07:31 -04:00
ea8f08c295
update "make install" for cmake to correctly install LAMMPS python module.
2022-09-22 22:44:45 -04:00
8d6629cb80
update MDI library to version 1.4.12 which plugs memory leaks on initialization
2022-09-18 11:04:57 -04:00
797a45232c
Merge branch 'fix-pair-dump-skip' into feature/pace-al
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# Conflicts:
# src/fix_pair.cpp
2022-09-15 11:07:24 +02:00
e89899955b
Merge branch 'lammps:develop' into mliappy_unified
2022-09-15 03:01:03 -06:00
1abfec066c
update MDI library version to 1.4.11
2022-09-12 12:30:34 -04:00
8030fc09e3
augment clang preset so that it switches the fortran standard for flang
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flang (the one officially included in clang) currently only supports f2018
2022-09-10 02:48:16 -04:00
9e5ee01a8a
add a hard dependency of EXTRA-MOLECULE on MOLECULE
2022-09-10 02:19:17 -04:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
ffb8b8ba97
Merge branch 'develop' into mdi-tweak
2022-09-09 00:03:39 -04:00
1cd47b762b
Update MDI plugin code
2022-09-09 02:28:06 +00:00
