9cfe665b7a
bugfix
2021-05-13 11:34:28 -04:00
d9505a4527
cmake tweaks
2021-05-13 08:57:41 -04:00
74db24110f
Fix bug when using mdi_engine command in parallel
2021-05-12 18:31:10 -04:00
eacfe05e0f
Fix bug in MDI cmake build
2021-05-12 18:31:10 -04:00
43935724ba
Fix bugs in MDI cmake config
2021-05-12 18:31:10 -04:00
b21479e20a
Added initial MolSSI Driver interface
2021-05-12 18:31:10 -04:00
dfb15e76c3
Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.4.0
2021-05-12 08:14:03 -06:00
69d081cd6a
prefer system provided OpenCL library on macOS
2021-05-07 09:28:13 -04:00
8cf2cd5875
update for 32-bit MinGW64 compatibility
2021-05-03 11:38:41 -04:00
37cd51f3e4
tar file was updated one more time
2021-05-02 23:30:02 -04:00
7e04c6933d
update opencl-loader library to be compatible with mingw 8 and later
2021-05-02 22:04:27 -04:00
b4a70880d9
Merge pull request #2745 from rbberger/gpu_updates
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Updates to the GPU package
2021-04-30 19:32:44 -04:00
17242550c1
Update comment
2021-04-30 17:09:48 -04:00
d8220e2773
CMake: Rebuild OpenCL kernel headers when code changes
2021-04-30 17:04:12 -04:00
8b13d75e7f
update OpenCL loader library to the 3.0.7 specs
2021-04-30 09:28:56 -04:00
ceb173135b
Merge pull request #2737 from ab5424/patch
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Update USER-INTEL.cmake
2021-04-27 22:32:30 -04:00
6375b91bd7
Update USER-INTEL.cmake
2021-04-27 17:13:03 +02:00
de3cdfa44b
Fix typo
2021-04-26 20:53:10 -06:00
e95615c6a5
Update Kokkos cmake file
2021-04-26 20:43:36 -06:00
18215ff3e7
Merge remote-tracking branch 'origin/master' into more-unit-tests
2021-04-26 14:48:14 -04:00
792966a957
always describe the git version, even when using a git clone without history
2021-04-26 11:02:15 -04:00
e4c7c23843
move sanitizer and iwyu configuration to Testing module and update iwyu
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this changes the iwyu configuration so that it will check for using
GNU or Clang only as supported compilers, enforces the necessary recording
of compilation commands in a json file and tweaks the "iwyu" target
to work around an issue with the current iwyu implementation by placing
the "native" runtime of the chosen compiler first
2021-04-24 11:09:09 -04:00
93691ca939
Merge pull request #2723 from rbberger/gpu_cmake
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CMake: Add missing defines to GPU kernel compilation
2021-04-23 21:19:20 -04:00
f47333bebf
Update MathJax to 3.1.4 hotfix version
2021-04-23 16:38:54 -04:00
4ccb4c9603
CMake: Add missing defines to GPU kernel compilation
2021-04-22 18:46:07 -04:00
53a0ded240
update MathJax version for CMake based doc build
2021-04-22 16:26:49 -04:00
eb85edfb3d
make naming of the compiled pace library consistent with those of other libs
2021-04-22 00:15:14 -04:00
7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
2021-04-16 12:38:00 -04:00
2a81411029
use linux distro and version info to decide when to look for faster linkers
2021-04-14 20:01:46 -04:00
d5661e06ae
Detect linux distribution and version
2021-04-14 20:00:38 -04:00
ee38452f14
fix bug causing a failed download when using cmake -B <dir>
2021-04-12 14:52:17 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
d22d6ad45d
cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces)
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lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
2021-04-08 11:52:49 +02:00
0151fd00c2
correct CMake support for USER-PACE package and align with recent conventions for downloading external code
2021-04-07 17:37:30 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
717faa6515
correctly detect GPU package with CUDA api
2021-04-06 19:12:28 -04:00
00e4bdb2b7
Merge pull request #2692 from arghdos/master
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Porting to new default platform for AMD/HIP in ROCm 4.1
2021-04-06 14:39:30 -04:00
6a99f5b5c5
WIP:
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- no auto-download of user-pace src yet
- lib/pace/*.cpp,*.h are provided explicitly yet.
- implement CMake integration in USER-PACE.cmake and in CMakeLists.txt
2021-04-06 17:24:54 +02:00
94068cc4c7
Add missing GTEST_MD5
2021-04-05 16:17:41 -04:00
cbd439692e
Update cmake/Modules/Packages/KIM.cmake
2021-04-05 15:36:14 -04:00
d4550dbb4b
Update cmake/Modules/Packages/USER-SMD.cmake
2021-04-05 15:32:18 -04:00
2509190dae
Update cmake/Modules/YAML.cmake
2021-04-05 15:29:33 -04:00
88b9e99707
Update cmake/Modules/Packages/GPU.cmake
2021-04-05 15:26:58 -04:00
b718903efc
Update cmake/Modules/Packages/USER-PLUMED.cmake
2021-04-05 15:10:01 -04:00
8ccc19bb2a
Update cmake/Modules/Packages/LATTE.cmake
2021-04-05 15:05:48 -04:00
0277883fb2
Update cmake/Modules/Packages/USER-SCAFACOS.cmake
2021-04-05 15:05:48 -04:00
725332614a
Update cmake/Modules/Packages/MSCG.cmake
2021-04-05 15:05:47 -04:00
42ca8c5ba0
Update cmake/Modules/Packages/VORONOI.cmake
2021-04-05 15:05:47 -04:00
192ee276b1
Update cmake/Modules/Packages/KOKKOS.cmake
2021-04-05 15:05:47 -04:00
