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c07b06c8d1
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skip unsupported unit tests
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2022-04-09 17:44:40 -04:00 |
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420dc969d3
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need to set buffer size based on generated output format
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2022-04-09 17:26:41 -04:00 |
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eb9af11d64
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make buffer size for text file reader adjustable
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2022-04-09 17:26:03 -04:00 |
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b20c98753f
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style changes
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2022-04-09 10:10:33 -04:00 |
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44ccbd2184
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use internal reader/parser classes for file reading and writing
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2022-04-09 10:10:19 -04:00 |
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06fc53ac69
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make timer output configurable and off by default
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2022-04-09 10:08:58 -04:00 |
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75d87383e2
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one more OpenMP fix
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2022-04-09 09:10:45 -04:00 |
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a04c0077b9
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silence some more compiler warnings and try to resolve issues with old compilers
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2022-04-09 09:04:17 -04:00 |
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8625a6d946
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apply clang-format
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2022-04-09 08:00:11 -04:00 |
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ce62da1cca
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compatibility with legacy OpenMP implementations
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2022-04-09 07:53:17 -04:00 |
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a94fa0a840
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formatting
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2022-04-09 07:44:33 -04:00 |
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23598fa658
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spelling
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2022-04-09 07:44:15 -04:00 |
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7673eda947
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apply clang-format
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2022-04-09 07:16:22 -04:00 |
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6dea9fa10c
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add missing dependency handling in GNU make build for ELECTRODE package
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2022-04-09 07:10:31 -04:00 |
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cab6fca22e
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update to latest upstream and modernize neighbor list request handling
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2022-04-09 07:00:39 -04:00 |
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19b42bc726
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Merge branch 'develop' into electrode
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2022-04-09 06:31:22 -04:00 |
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a71bf4cae5
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Merge pull request #3207 from lammps/remove-message-package
remove MESSAGE package
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2022-04-09 03:20:26 -04:00 |
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8dce9f7a60
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install pyyaml
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2022-04-09 00:39:50 -04:00 |
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6c87962551
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fix remaining doc build issues
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2022-04-09 00:39:27 -04:00 |
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674d2a6788
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Merge branch 'develop' into remove-message-package
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2022-04-09 00:25:11 -04:00 |
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8b53ff9383
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Merge pull request #2921 from lammps/mdi-expand
Enhance MDI support in LAMMPS in its MDI package
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2022-04-09 00:18:50 -04:00 |
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22122092e4
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Merge pull request #3206 from akohlmey/add-kimplugin
Add kimplugin source and CMake based build support
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2022-04-08 23:09:13 -04:00 |
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d0d4bbf5ae
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Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
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2022-04-08 21:24:57 -04:00 |
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5ff42d8993
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simplify
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2022-04-08 21:21:36 -04:00 |
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81933b7972
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silence compiler warnings
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2022-04-08 21:19:32 -04:00 |
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f3685fa8de
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fix bugs
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2022-04-08 21:18:55 -04:00 |
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375062d02c
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restore modern API usage
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2022-04-08 21:18:28 -04:00 |
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093667799d
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Merge branch 'develop' into mdi-expand
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2022-04-08 20:58:53 -04:00 |
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1cc913d006
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Merge pull request #3205 from akohlmey/dump-style-yaml
Add dump style yaml
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2022-04-08 20:55:01 -04:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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6849356d63
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fix spelling, formatting, and cross-link/indexing issues
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2022-04-08 18:35:51 -04:00 |
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530d8c007d
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minor tweak
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2022-04-08 18:09:10 -04:00 |
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521d45dcc6
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remove MESSAGE package from CMake
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2022-04-08 18:00:36 -04:00 |
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fbc55937fe
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Merge pull request #3198 from bathmatt/pair-dpd
DPD-BASIC kokkosification
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2022-04-08 17:48:28 -04:00 |
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dff3bc5656
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Merge branch 'develop' into avoid-bigint-format-scanf
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2022-04-08 17:39:25 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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b24d01fae6
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remove broken links in the manual from removing packages
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2022-04-08 17:27:01 -04:00 |
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d0edc48a65
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update purge list with removed source files from MESSAGE package
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2022-04-08 17:26:16 -04:00 |
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f405c7acc9
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add deprecation handling removed commands and styles
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2022-04-08 17:25:56 -04:00 |
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ef7c6a580e
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simplify
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2022-04-08 16:51:52 -04:00 |
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2c509d96a6
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we are not compatible with those old versions for the MDI library
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2022-04-08 16:43:41 -04:00 |
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07aecb3678
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whitespace fixes and apply clang-format
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2022-04-08 16:36:21 -04:00 |
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bfaa1e9ed0
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whitespace
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2022-04-08 16:28:57 -04:00 |
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a7ccb16aa8
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Merge pull request #3192 from davidfir3/fep_ta
New feature compute fep/ta
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2022-04-08 16:27:12 -04:00 |
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33798b99a4
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remove debug print statement
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2022-04-08 14:08:51 -06:00 |
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caa977e869
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Remove redundant calls
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2022-04-08 13:28:14 -06:00 |
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f8ec0365c6
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Fix a few more issues
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2022-04-08 12:52:26 -06:00 |
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b73437aa63
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Merge pull request #3208 from arghdos/develop
Fix for building GPU backend on ROCm 5.1+
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2022-04-08 07:19:27 -04:00 |
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4efdfaa8f3
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simplify and make consistent, fix time based dump bug
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2022-04-08 07:05:30 -04:00 |
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bd4d92c76d
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entry for mdi sub-dir in Examples.rst
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2022-04-07 16:02:45 -06:00 |
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