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c9da75ef85
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Merge pull request #2968 from yury-lysogorskiy/feature/ml-pace-multispecies
Add multi-species support to ML-PACE package
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2021-10-27 16:04:15 -04:00 |
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c0c45be357
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bugfix Fedora CMake compilation
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2021-10-27 17:19:18 +02:00 |
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9895d8436a
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update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
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2021-10-27 16:03:44 +02:00 |
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4551bf4bc0
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yaml-cpp-pace: bugfix in CMakeLists.txt
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2021-10-26 10:19:11 +02:00 |
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52d99700ec
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Download and compile modified YAML-cpp 0.6.3 in namespace YAML_PACE
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2021-10-25 17:34:08 +02:00 |
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ede188652b
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update a few GPU kernels so they can be compiled on GPUs without double precisions support
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2021-10-21 07:33:00 -04:00 |
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87b63f768f
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Only check for GPU double precision support if a GPU is present
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2021-10-18 12:15:05 -04:00 |
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e990a1cf61
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remove ambiguity between "double_precision" class member variable and function
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2021-10-16 21:07:04 -04:00 |
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ef04f6ca69
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Merge pull request #2993 from akohlmey/collected_small_changes
Collected small changes and fixes
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2021-10-14 15:32:42 -04:00 |
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27145d2789
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catch up on refactoring default destructors that were missed previously
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2021-10-14 01:12:04 -04:00 |
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2fba6b44e4
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use '= default' when default functions should be used
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2021-10-13 23:59:05 -04:00 |
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34d54247b6
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Merge branch 'develop' into collected_small_changes
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2021-10-13 22:55:21 -04:00 |
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afad3f42d5
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Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
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2021-10-13 21:15:16 -04:00 |
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88631372ec
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use nullptr instead of NULL or 0 where applicable
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2021-10-12 21:47:02 -04:00 |
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7b6a3c4307
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remove redundant void arguments
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2021-10-12 21:17:46 -04:00 |
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9cf6b927cb
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
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2021-10-11 21:24:11 -04:00 |
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124f7760d8
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Merge branch 'master' into feature/ml-pace-multispecies
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2021-10-11 07:30:22 -04:00 |
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ba44d6aba2
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must set define to "see" the lammps_open() library function
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2021-10-09 10:20:47 -04:00 |
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dd6e3c1acc
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avoid variable length array and signed vs. unsigned warnings
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2021-10-08 20:07:20 -04:00 |
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203b779622
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also update eigen download for traditional build
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2021-10-02 23:17:08 -04:00 |
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32049c3484
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adopt for new multispecies PACE implementation
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2021-09-29 16:04:09 +02:00 |
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7601001632
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Fix Colvars output files not written with "run 0"
See:
https://github.com/Colvars/colvars/commit/ff2f0d39ee5
which fixes a bug introduced in:
https://github.com/Colvars/colvars/commit/1e964a542b
The message applies to NAMD, but the logic used in LAMMPS when handling "run 0" is very similar.
The Colvars version string is also updated, however this commit does not
include other changes, such as the following:
https://github.com/Colvars/colvars/pull/419
which were not fully completed before the LAMMPS Summer 2021 finalization.
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2021-09-27 13:38:30 -04:00 |
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9da8c932ab
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make check more obvious
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2021-09-25 21:33:10 -04:00 |
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530912a930
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detect double precision support according to OpenCL specs (1.2 and later)
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2021-09-25 07:20:52 -04:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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17ba0d5804
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possible workaround for some GPU package neighbor list issue
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2021-09-22 21:47:32 -04:00 |
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9906486578
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correct paths to downloaded PACE package sources in lib
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2021-09-22 12:40:19 -04:00 |
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afccf1933f
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correctly specify the destructor function name.
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2021-09-20 23:40:14 -04:00 |
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cd3efc3fa8
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initialize all members
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2021-09-17 22:45:26 -04:00 |
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e6fb0e3bd8
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small tweaks
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2021-09-17 16:51:37 -04:00 |
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5411075cc6
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modernize
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2021-09-16 07:44:27 -04:00 |
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00e396c921
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move misplaced #endif and make code more readable
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2021-09-16 07:33:24 -04:00 |
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353b3a2bb3
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reformat for increased readability
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2021-09-16 07:25:04 -04:00 |
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272badfa7f
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small tweaks
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2021-09-15 20:14:06 -04:00 |
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7196a295a6
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small tweaks from static code analysis
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2021-09-15 19:50:52 -04:00 |
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70b09a809d
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Bugfix from Trung for crashes in pppm/gpu without local atoms
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2021-09-15 17:23:12 -04:00 |
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08eb3345af
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silence some compiler warnings
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2021-08-31 15:11:46 -04:00 |
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25a6c59cea
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Merge pull request #2900 from stanmoore1/kk_bugfixes
Fix issues in KOKKOS package
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2021-08-30 15:28:41 -04:00 |
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2de482f825
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Merge pull request #2911 from akohlmey/fix-gpu-package-issues
Fix minor GPU package issues for the stable release
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2021-08-30 13:45:23 -04:00 |
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5d03028028
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Merge branch 'master' into kk_bugfixes
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2021-08-29 22:07:40 -04:00 |
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39d8b239ff
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don't report bogus timings
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2021-08-29 17:56:47 -04:00 |
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89556f0bcb
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Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu to resolve numerical deviations seen with some OpenCL implementations.
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2021-08-28 17:01:58 -07:00 |
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bbb3f35aa3
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"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
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2021-08-26 22:46:08 -04:00 |
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0e8facdcbb
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Makefile.kokkos: fix (standard_in) 1: syntax error (kokkos PR4173)
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2021-08-26 08:58:58 -06:00 |
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49a81d6fba
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silence compiler warnings
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2021-08-26 06:30:16 -04:00 |
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c7357d5731
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-08-26 05:30:50 -04:00 |
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e3af1544f1
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Merge pull request #2804 from Vsevak/tip4p_fix_types
Fix atom types handling in the tip4p/gpu kernels
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2021-08-26 01:08:19 -04:00 |
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9dd1dcab30
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remove call to non-portable FDATE() function (a GNU Fortran extension)
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2021-08-25 23:56:20 -04:00 |
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61855c5058
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apply whitespace checking/fixing also to free-format Fortran files
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2021-08-25 23:46:48 -04:00 |
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45e599cb33
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modernize Fortran
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2021-08-25 23:42:07 -04:00 |
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