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16964e12bc
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remove fragile OpenMP thread checks
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2021-05-02 22:06:08 -04:00 |
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7e04c6933d
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update opencl-loader library to be compatible with mingw 8 and later
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2021-05-02 22:04:27 -04:00 |
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b4a70880d9
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Merge pull request #2745 from rbberger/gpu_updates
Updates to the GPU package
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2021-04-30 19:32:44 -04:00 |
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74a382a304
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Merge pull request #2744 from akohlmey/update-opencl
Update OpenCL ICD loader library to OpenCL specifications version 3.0.7
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2021-04-30 18:55:09 -04:00 |
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17242550c1
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Update comment
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2021-04-30 17:09:48 -04:00 |
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d8220e2773
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CMake: Rebuild OpenCL kernel headers when code changes
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2021-04-30 17:04:12 -04:00 |
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6f5881e151
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Merge pull request #2710 from msvbd/dpd_extended
Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
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2021-04-30 13:26:16 -04:00 |
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8d8158396f
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Merge pull request #2721 from agiliopadua/examples
New examples for FEP calculation and references in doc pages
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2021-04-30 12:55:57 -04:00 |
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85ba1e9e3b
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Fix documentation build by adding explicit dependency to six
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2021-04-30 12:27:21 -04:00 |
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b7fb28f940
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Merge pull request #2719 from akohlmey/varargs-log-error-functions
Overload utils::logmesg(), Error::all(), and Error::one() so they can take a format string and a variable number of arguments
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2021-04-30 12:12:13 -04:00 |
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6029445ab5
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Fix tagint datatype with LAMMPS_BIGBIG in OpenCL
The previous version was trying to use 16 byte integers.
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2021-04-30 12:01:56 -04:00 |
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0ec6cec117
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Merge pull request #2743 from jrgissing/bond/react-create_atoms_bugfix
bond/react: create atoms bugfix
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2021-04-30 11:40:37 -04:00 |
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8b13d75e7f
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update OpenCL loader library to the 3.0.7 specs
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2021-04-30 09:28:56 -04:00 |
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375f8e7054
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support loading OpenCL functions up to the OpenCL 3.0 standard
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2021-04-30 09:28:01 -04:00 |
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8dfcdc4b3c
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Revert "activate workaround for problems with new GPU code neighbor lists"
This reverts commit a28d9a6e69.
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2021-04-29 19:24:28 -04:00 |
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4384cf57a4
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relocate comment
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2021-04-29 17:34:04 -04:00 |
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1d51abd160
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bond/react: create atoms bufix
fix when multiple insertions straddling box boundary
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2021-04-29 16:42:34 -04:00 |
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00578e1b26
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Merge pull request #2741 from stanmoore1/kk_mycutneighsq
Add missing code in Kokkos neighborlist to use custom cutoff
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2021-04-28 19:21:07 -04:00 |
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a9ff9312d6
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Merge remote-tracking branch 'origin/master' into varargs-log-error-functions
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2021-04-28 18:13:31 -04:00 |
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9a7e32a924
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Add missing code in Kokkos neighborlist to use custom cutoff
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2021-04-28 13:54:23 -06:00 |
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ceb173135b
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Merge pull request #2737 from ab5424/patch
Update USER-INTEL.cmake
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2021-04-27 22:32:30 -04:00 |
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d3b19f22fc
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Merge pull request #2738 from akohlmey/read_data_trunc_lines
Make read_data compatible with files that have lines longer than 256 chars
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2021-04-27 21:11:09 -04:00 |
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5d837a0641
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update unit tests
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2021-04-27 18:46:30 -04:00 |
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d315105dfa
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document line length limit in atomfile variable names
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2021-04-27 18:43:23 -04:00 |
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632e963092
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add comment to line length truncation limit in data files
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2021-04-27 18:39:43 -04:00 |
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7b1b57aa9b
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rename utils::fgets_trunc_nl() to utils::fgets_trunc()
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2021-04-27 18:32:51 -04:00 |
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1aec90473c
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Merge pull request #2739 from stanmoore1/kk_mvapich
Fix typo in MVAPICH flag for Kokkos CUDA-Aware MPI
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2021-04-27 18:29:58 -04:00 |
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cc4f25e77c
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Fix typo in MVAPICH flag for Kokkos CUDA-Aware MPI
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2021-04-27 13:44:27 -07:00 |
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f29744b5bc
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add documentation for fgets_trunc_nl()
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2021-04-27 16:21:17 -04:00 |
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15cff295c0
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change read_data to use new utility function
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2021-04-27 16:14:08 -04:00 |
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e2318e1710
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add tests for new function
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2021-04-27 16:13:57 -04:00 |
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b65bc86718
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new utility function fgets_trunc_nl()
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2021-04-27 16:13:45 -04:00 |
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cce54b6ba5
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disable check failing due to inconsistent behavior on different platforms
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2021-04-27 16:13:23 -04:00 |
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5655523468
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correct expected error message
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2021-04-27 16:13:15 -04:00 |
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6375b91bd7
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Update USER-INTEL.cmake
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2021-04-27 17:13:03 +02:00 |
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3455172f7d
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Merge pull request #2725 from akohlmey/more-unit-tests
Add more unit tests
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2021-04-26 23:30:44 -04:00 |
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57a7bd7186
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adjust for changed CMake variable scope due to moving script code
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2021-04-26 20:16:55 -04:00 |
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18215ff3e7
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Merge remote-tracking branch 'origin/master' into more-unit-tests
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2021-04-26 14:48:14 -04:00 |
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462f27d661
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Use copy-and-swap in Tokenizers
Ensures that the classes behave consistently when copied, moved, copy assigned,
and move assigned.
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2021-04-26 14:28:13 -04:00 |
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39f3c1684f
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Merge pull request #2729 from akohlmey/update-contributing-guide
Update the GitHub contributing guide to include the MatSci forum
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2021-04-26 14:23:30 -04:00 |
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6b04ebd617
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Merge branch 'master' into varargs-log-error-functions
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2021-04-26 13:27:58 -04:00 |
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31d244dd80
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Merge pull request #2727 from akohlmey/refactor-read-lines-from-file
Move "read_lines_from_file" utility function from Comm class to utils namespace
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2021-04-26 13:24:24 -04:00 |
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4a2816b61c
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Merge pull request #2726 from akohlmey/iwyu-update
Update lists of included header files
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2021-04-26 12:28:49 -04:00 |
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0eee2d013d
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add info to docs
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2021-04-26 12:27:34 -04:00 |
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2c6fe2d0b5
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add tests for the overloaded constructor using a file pointer
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2021-04-26 12:12:45 -04:00 |
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dbd7d454b9
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for consistent behavior we must not close the file pointer when it was passed as argument
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2021-04-26 12:12:19 -04:00 |
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8af1530e29
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throw EOF exception in TextFileReader::next_values() if next_line() doesn't do it
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2021-04-26 11:27:17 -04:00 |
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ac60cfb0c3
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add custom constructor for TextFileReader that uses an already opened file descriptor
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2021-04-26 11:26:50 -04:00 |
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4fa5840f13
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fix bug due to adding ArgInfo
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2021-04-26 11:02:41 -04:00 |
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792966a957
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always describe the git version, even when using a git clone without history
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2021-04-26 11:02:15 -04:00 |
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