441279d935
don't use custom debug library postfix for libOpenCL.a
2021-02-25 10:30:39 -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
ce4dc4e2c6
Merge pull request #2617 from akohlmey/build-opencl-loader
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Build and link a static OpenCL ICD loader library by default instead of system OpenCL lib
2021-02-22 13:37:17 -05:00
4786391fad
must explicitly register fix gpu
2021-02-21 20:40:11 -05:00
e0e89c588b
correct library prefix name use also for building libyaml
2021-02-21 17:11:38 -05:00
db95552f2b
update md5sum for updated archive (again)
2021-02-21 16:42:30 -05:00
1a68d761a3
correct how to construct the path to the generated OpenCL lib
2021-02-21 16:21:45 -05:00
06f6766ed6
CMAKE_FIND_LIBRARY_PREFIXES is a path. must use plain "lib" instead, but there is a variable for the suffix
2021-02-21 16:20:36 -05:00
0c6671ad64
do not always add styles that depend on other packages
2021-02-21 11:06:58 -05:00
70327861b2
update for improved OpenCL stub driver with tests
2021-02-21 09:43:56 -05:00
d025b281cf
Build and link a static OpenCL loader library for all platforms
2021-02-21 01:28:44 -05:00
d5917652d4
remove output that is no longer necessary. settings are adapted automatically
2021-02-20 23:50:55 -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
b37ae4aea6
propagate PIP_OPTIONS change to CMake doc build module
2021-02-16 12:26:59 -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
e7bcd1ea43
must purge python/build folder so we don't inherit outdated files
2021-02-09 14:12:43 -05:00
3d46b084e8
must include LAMMPS_MACHINE suffix when installing python package
2021-02-08 11:08:00 -05:00
b8282a1152
search for python 3.9 as preferred version as well
2021-02-08 11:07:13 -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
11b2a1e1ac
reorder package names to be in 2 groups (non-user, user) and each sorted alphabetically
2021-02-04 14:58:49 -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
e5d2ca99d8
Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.3.0
2021-01-08 11:11:22 -07:00
f2bdd4654e
Update from master
2021-01-06 08:15:37 -07:00
fec52f6a48
make CMake script formatting more consistent
2020-12-29 10:40:39 -05:00
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
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
bcb89a1d90
Honor DESTDIR for packaging
2020-12-17 12:13:06 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
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Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -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
aca2eefce5
Transform LAMMPS Python module into package
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- Moves lammps.py into its own package
- Imports entire module in __init__.py
- Changes both how legacy and CMake build systems install
- Added traditional setup.py for Python-only installation
Note: the CMake install target runs setup.py build and install
in a way that produces files in CMAKE_BINARY_DIR/python instead
of python/build. This is to maintain out-of-source compilation
support.
2020-12-15 15:11:21 -05:00
65dc5c0351
work around PGI compiler issues
2020-12-15 14:32:18 -05:00
f7dc7e3f3f
add preset for use with PGI compilers (tested with version 20.11)
2020-12-15 14:31:40 -05:00
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
