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1141 Commits

Author SHA1 Message Date
Axel Kohlmeyer f47333bebf
Update MathJax to 3.1.4 hotfix version 2021-04-23 16:38:54 -04:00
Axel Kohlmeyer 53a0ded240
update MathJax version for CMake based doc build 2021-04-22 16:26:49 -04:00
Axel Kohlmeyer eb85edfb3d
make naming of the compiled pace library consistent with those of other libs 2021-04-22 00:15:14 -04:00
Axel Kohlmeyer b4efeb977d
update and sort lists of packages for different presets and categories 2021-04-21 22:00:06 -04:00
Axel Kohlmeyer 8d10f35acb
display more info about the GPU package setting in the CMake config summary 2021-04-18 20:43:03 -04:00
Axel Kohlmeyer 7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1 2021-04-16 12:38:00 -04:00
Axel Kohlmeyer 2a81411029
use linux distro and version info to decide when to look for faster linkers 2021-04-14 20:01:46 -04:00
Axel Kohlmeyer d5661e06ae
Detect linux distribution and version 2021-04-14 20:00:38 -04:00
Axel Kohlmeyer 02612047c3
must set CMAKE_EXPORT_COMPILE_COMMANDS ON for using iwyu 2021-04-12 23:57:30 -04:00
Axel Kohlmeyer ee38452f14
fix bug causing a failed download when using cmake -B <dir> 2021-04-12 14:52:17 -04:00
Yury Lysogorskiy 7b45b691f4 pair_pace.cpp: check that units are "metal" 
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
Yury Lysogorskiy d1fd2f74d1 update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2 
update lib/pace/Makefile: -O3 optimization
 2021-04-08 16:06:05 +02:00
Yury Lysogorskiy d22d6ad45d cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces) 
lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
 2021-04-08 11:52:49 +02:00
Axel Kohlmeyer 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
Axel Kohlmeyer 0496626533
Merge branch 'master' into feature/user-pace 2021-04-07 16:26:26 -04:00
Axel Kohlmeyer 717faa6515
correctly detect GPU package with CUDA api 2021-04-06 19:12:28 -04:00
Axel Kohlmeyer 00e4bdb2b7
Merge pull request #2692 from arghdos/master 
Porting to new default platform for AMD/HIP in ROCm 4.1
 2021-04-06 14:39:30 -04:00
Yury Lysogorskiy 6a99f5b5c5 WIP: 
-  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
Richard Berger 94068cc4c7
Add missing GTEST_MD5 2021-04-05 16:17:41 -04:00
Richard Berger cbd439692e
Update cmake/Modules/Packages/KIM.cmake 2021-04-05 15:36:14 -04:00
Richard Berger d4550dbb4b
Update cmake/Modules/Packages/USER-SMD.cmake 2021-04-05 15:32:18 -04:00
Richard Berger 2509190dae
Update cmake/Modules/YAML.cmake 2021-04-05 15:29:33 -04:00
Richard Berger 88b9e99707
Update cmake/Modules/Packages/GPU.cmake 2021-04-05 15:26:58 -04:00
Richard Berger b718903efc
Update cmake/Modules/Packages/USER-PLUMED.cmake 2021-04-05 15:10:01 -04:00
Richard Berger 8ccc19bb2a
Update cmake/Modules/Packages/LATTE.cmake 2021-04-05 15:05:48 -04:00
Richard Berger 0277883fb2
Update cmake/Modules/Packages/USER-SCAFACOS.cmake 2021-04-05 15:05:48 -04:00
Richard Berger 725332614a
Update cmake/Modules/Packages/MSCG.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 42ca8c5ba0
Update cmake/Modules/Packages/VORONOI.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 192ee276b1
Update cmake/Modules/Packages/KOKKOS.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 614411130b
Update cmake/Modules/Documentation.cmake 2021-04-05 14:44:27 -04:00
Richard Berger 3b14606f06
Update cmake/Modules/MPI4WIN.cmake 2021-04-05 14:43:05 -04:00
Richard Berger 8533bb17e7
Update cmake/Modules/OpenCLLoader.cmake 2021-04-05 14:36:38 -04:00
Richard Berger 4e4a571dbd
Add advanced LAMMPS_DOWNLOADS_URL cmake option 2021-04-05 14:31:13 -04:00
Axel Kohlmeyer e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader 
New PLUGIN package with a LAMMPS plugin loader command
 2021-04-02 15:08:44 -04:00
Nick Curtis 4c2fb7a431 Porting to new default platform for AMD/HIP in ROCm 4.1 2021-04-01 09:43:13 -05:00
Axel Kohlmeyer e85f945d8e
fix typos 2021-03-26 23:12:29 -04:00
Axel Kohlmeyer 1710fb86d3
when using INTEL_LR_THREADS from C++11 we must add the threads library 2021-03-18 20:33:36 -04:00
Axel Kohlmeyer 125ae33ccf
convert plugin functionality into a package 2021-03-16 23:00:16 -04:00
Axel Kohlmeyer 31009b0517
Merge branch 'master' into plugin-loader 2021-03-16 19:46:21 -04:00
Axel Kohlmeyer d1b4af60a3
disable GPU binning via CUDPP by default and describe why 2021-03-16 11:58:47 -04:00
Axel Kohlmeyer e6d8209b9d
use new intel LLVM based fortran compiler as well 2021-03-15 00:06:58 -04:00
Axel Kohlmeyer ec2be3f8bc
add preset for Intel's new oneAPI LLVM based compiler 2021-03-13 13:07:25 -05:00
Axel Kohlmeyer 347db1458d
always link with libdl.so/.a or equivalent except on windows 2021-03-11 22:34:23 -05:00
Axel Kohlmeyer 88962784aa
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper 2021-03-11 14:03:57 -05:00
Axel Kohlmeyer 897c337e1c
apply suggested improvements and clarifications 2021-03-03 21:27:05 -05:00
Axel Kohlmeyer 26086e04a5
add option to set the runtime path on installation (vs. the default to remove it) 2021-03-03 17:59:05 -05:00
Axel Kohlmeyer 441279d935
don't use custom debug library postfix for libOpenCL.a 2021-02-25 10:30:39 -05:00
Axel Kohlmeyer 7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1 2021-02-23 14:23:54 -05:00
Axel Kohlmeyer ce4dc4e2c6
Merge pull request #2617 from akohlmey/build-opencl-loader 
Build and link a static OpenCL ICD loader library by default instead of  system OpenCL lib
 2021-02-22 13:37:17 -05:00
Axel Kohlmeyer 4786391fad
must explicitly register fix gpu 2021-02-21 20:40:11 -05:00