31009b0517
Merge branch 'master' into plugin-loader
2021-03-16 19:46:21 -04:00
d1b4af60a3
disable GPU binning via CUDPP by default and describe why
2021-03-16 11:58:47 -04:00
347db1458d
always link with libdl.so/.a or equivalent except on windows
2021-03-11 22:34:23 -05:00
88962784aa
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper
2021-03-11 14:03:57 -05:00
7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1
2021-02-23 14:23:54 -05:00
4786391fad
must explicitly register fix gpu
2021-02-21 20:40:11 -05:00
0c6671ad64
do not always add styles that depend on other packages
2021-02-21 11:06:58 -05:00
d025b281cf
Build and link a static OpenCL loader library for all platforms
2021-02-21 01:28:44 -05:00
53fdaa5741
Merge pull request #2603 from wmbrownIntel/gpu-updateFeb2021
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GPU Package Update February 2021
2021-02-17 19:04:55 -05:00
61585b1eb6
make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library
2021-02-17 15:02:02 -05:00
775446b60f
Add GERYON_NUMA_FISSION define in CMake
2021-02-16 15:03:17 -05:00
d85a5e3290
Remove OCL_TUNE option in CMake
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The GPU package now auto-detects these settings.
2021-02-16 14:57:10 -05:00
224da33b22
Add missing fix_nh_gpu files to CMake build
2021-02-16 12:29:50 -05:00
515da32215
Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
2021-02-15 16:00:47 -06:00
11341a5b66
enforce documented Python version requirement for MLIAP with Python
2021-02-10 08:57:14 -05:00
06e484d3e0
make flags for supporting GPU archs consistent, add ampere consumer GPU arch
2021-02-07 15:30:55 -05:00
fc8b8d8825
disallow use of CUDPP with CUDA multiprocessor server
2021-02-05 16:44:26 -05:00
af9b796855
Update Kokkos version in KOKKOS.cmake
2021-01-25 13:31:01 -07:00
6dfa138037
Update Kokkos version in CMake
2021-01-22 21:08:15 -07:00
14aac4d348
Merge branch 'master' of github.com:lammps/lammps into kk_update_3.3.0
2021-01-22 21:01:58 -07:00
4758e43a2e
add support for setting -DLMP_GPU when the GPU package is installed
2021-01-11 10:18:09 -05:00
f2bdd4654e
Update from master
2021-01-06 08:15:37 -07:00
427d037747
Merge pull request #2508 from athomps/mliappy3
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Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
78a20a988e
add support for plumed version 2.7.0 and make it default
2020-12-23 14:23:39 -05:00
e25e32c14e
enabling KOKKOS requires raising the required C++ standard to C++14
2020-12-23 10:43:55 -05:00
0c54f07e71
Update CMake Kokkos version
2020-12-22 09:06:05 -07:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
47d18c9f90
Add KIM_EXTRA_UNITTESTS option
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Add KIM_EXTRA_UNITTESTS option which defaults to OFF
and can be enabled on request to add a corresponding
pre-processor define to do extra tests.
2020-12-15 15:48:49 -06:00
7f29c56c8f
update for kim-api-2.2.1
2020-12-14 00:03:59 -06:00
cc222791a5
use variables to infer filenames from original .pyx source
2020-12-09 10:47:06 -05:00
ddcd5a3c2e
small CMake tweaks and cleanups
2020-12-09 10:28:12 -05:00
c4ee2f2e42
don't need Python interpreter for compiling the PYTHON package
2020-12-08 00:28:16 -05:00
5b6b327a5d
fix CMake errors
2020-12-08 00:04:54 -05:00
280c19cf32
rename CMake configuation variable to MLIAP_ENABLE_PYTHON to be more consistent with other packages
2020-12-07 17:46:54 -05:00
3f5a896aab
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
3c34bdfded
Updated the build files
2020-12-03 19:04:53 -07:00
664ed0f850
Merge remote-tracking branch 'origin/mliappy2' into mliappy3
2020-12-03 17:37:26 -07:00
369197fd5e
Update KOKKOS.cmake
2020-11-30 10:55:40 -07:00
35f2c9bdf2
Several improvements to capabilities and build.
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- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
2020-11-26 12:40:28 -07:00
c247a4f709
More adjustments
2020-11-24 21:06:27 -06:00
8faee10da5
Hack to work with preinstalled kim-api-2.1.3
2020-11-24 20:37:17 -06:00
c3e012c70c
KIM.cmake changes to support 2.1.3 kim-api too
2020-11-23 16:53:25 -06:00
0f3b0eabd3
Adjust KIM.cmake to continue to work with kim-api < 2.2.0
2020-11-23 16:42:58 -06:00
7ec7430c6e
Update KIM.cmake for kim-api-2.2.0
2020-11-19 13:29:16 -06:00
7c1634e57f
Squashed commit for MLIAPPY package
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Includes CMAKE install, doc updates, example files.
2020-11-06 13:12:59 -07:00
acb5fd2ebf
Simplify GenerateBinaryHeader utility
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The function implementation was incomplete for handling the case
of multiple files. It would generate wrong C code in case more than
one files were specified. Since we don't have this use case, it's
safe to only leave the single input file implementation.
Closes issue #2294
2020-09-20 18:24:43 -04:00
51957a6219
fix merge conflict
2020-09-18 19:49:36 -04:00
3275419872
Allow Colvars to include headers from the LAMMPS source directory
2020-09-17 14:37:26 -04:00
e839fe0d30
Merge branch 'master' into collected-small-changes
2020-09-16 23:53:29 -04:00
b96512171c
set -DCOLVARS_LAMMPS when compiling colvars library
2020-09-16 23:52:06 -04:00
