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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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3a3f32d3a8
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Merge branch 'master' into tip4p_fix_types
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2021-08-23 16:43:55 +03:00 |
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92b5b159e5
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replace tabs and remove trailing whitespace in lib folder with updated script
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2021-08-22 20:45:24 -04:00 |
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0123f9290f
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update Eigen3 to support the latest stable release 3.3.9
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2021-08-06 18:59:56 -04:00 |
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eb52f7c290
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Update Colvars to version 2021-08-06 (silence Coverity Scan warnings)
Also include PDF copy of the manual forgotten in previous PR.
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2021-08-06 10:32:37 -04:00 |
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2a9be42758
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Update Colvars to version 2021-08-03
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2021-08-03 18:03:18 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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94ce07b2de
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Merge branch 'lammps:master' into tip4p_fix_types
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2021-07-21 14:09:39 +03:00 |
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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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c582d5b5ce
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update path to examples in README files
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2021-06-29 15:58:08 -04:00 |
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d52cd88492
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rename USER-QUIP to ML-QUIP
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2021-06-29 15:55:41 -04:00 |
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fd24820603
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rename USER-PACE to ML-PACE
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2021-06-29 15:45:50 -04:00 |
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031e537d3f
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rename USER-HDNNP to ML-HDNNP
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2021-06-29 15:38:45 -04:00 |
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