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6827f71f26
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pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
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2021-10-15 20:23:07 -04:00 |
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d857685e74
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use emplace_back() instead of push_back()
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2021-10-14 01:31:48 -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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cc416b97f0
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Merge pull request #2990 from akohlmey/clang-tidy-refactor
First chunk of semi-automated refactoring using clang-tidy
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2021-10-13 22:51:25 -04:00 |
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56ce880b32
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update force-style test data with corrected efield strength computation
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2021-10-13 18:06:49 -04:00 |
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9cfb822847
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Merge branch 'master' of github.com:lammps/lammps into acks2_release
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2021-10-13 13:37:04 -06:00 |
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165708adeb
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use nullptr in unittest tree
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2021-10-12 22:52:50 -04:00 |
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1d1573c5f2
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Merge branch 'develop' into multi-config-support
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2021-10-12 14:42:32 -04:00 |
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a1ff9e35b7
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Avoid file name collisions in dump unit tests
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2021-10-12 12:15:19 -04:00 |
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93d6e6dec9
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update for new way of using googletest
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2021-10-12 11:46:37 -04:00 |
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510987dc80
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Merge branch 'master' into multi-config-support
# Conflicts:
# cmake/Modules/Packages/MSCG.cmake
# examples/plugins/CMakeLists.txt
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2021-10-11 17:03:41 -04:00 |
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e79930dfb9
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add check to prohibit using fix efield component in periodic direction with reaxff
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2021-10-11 16:48:38 -04:00 |
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1f4c50037b
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Merge branch 'master' into acks2_release
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2021-10-11 16:13:20 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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70cbb72e42
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Merge branch 'master' into acks2_release
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2021-10-11 09:58:44 -04:00 |
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cf4e671474
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Merge branch 'master' into fmt_upgrade
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2021-10-09 23:42:17 -04:00 |
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c8c3e8f661
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use predefined constant and apply optimization for power function with integer argument
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2021-10-09 11:27:35 -04:00 |
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018e37a2e9
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add unit tests for bond style fene/nm/split and pair style nm/cut/split
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2021-10-09 11:06:18 -04:00 |
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2c7b67203a
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recover unit test compile
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2021-10-07 13:44:18 -04:00 |
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c8ff66e07f
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correct file extension for Zstd compressed files
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2021-10-07 06:49:49 -04:00 |
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059f450f1b
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add uppercase string utility function (for symmetry)
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2021-10-07 00:00:33 -04:00 |
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a9bccee7b2
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add utility to convert a string to lowercase
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2021-10-06 17:43:41 -04:00 |
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af070aa351
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add support for seeking to the end of a file
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2021-10-05 15:44:58 -04:00 |
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37bfe3d0ce
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integrate platform sub-namespace into source code and documentation
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
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2021-10-02 16:55:11 -04:00 |
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195fe81c60
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correct test for loading shared objects and libraries
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2021-10-01 23:52:02 -04:00 |
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a8193f42b8
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Merge branch 'master' into platform-namespace
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2021-10-01 21:58:52 -04:00 |
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211df8b7b0
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Avoid assertions in PythonCapabilities check when using external KOKKOS
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2021-10-01 11:08:02 -04:00 |
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277f7a7e51
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reduce electric field strength
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2021-09-30 08:29:55 -04:00 |
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05d2002db6
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add test for using fix acks2/reaxff with fix efield
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2021-09-30 07:04:46 -04:00 |
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359aa1d805
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Merge branch 'master' into acks2_release
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2021-09-30 00:26:25 -04:00 |
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56cd66a6c3
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Merge branch 'master' into parse-logical-keyword
# Conflicts:
# src/H5MD/dump_h5md.cpp
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2021-09-29 23:05:59 -04:00 |
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15b3e875d5
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import files for platform namespace from standalone project w/o updating LAMMPS
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2021-09-29 16:29:25 -04:00 |
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24c9bd4cd2
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silence output from hwloc when launching LAMMPS
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2021-09-24 23:42:33 -04:00 |
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422cab8878
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update suffix command unit tests
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2021-09-23 07:30:50 -04:00 |
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914f035475
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a few more converted commands and updates for unit tests
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2021-09-21 17:23:41 -04:00 |
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cbc5a2933a
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tweak epsilon
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2021-09-21 15:44:42 -04:00 |
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c9a8319a93
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use more relealistic element ratio
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2021-09-21 15:02:45 -04:00 |
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0ddf63acc9
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update ACKS2 unit test with potential parameters from example
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2021-09-21 14:41:37 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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fe64649e49
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Merge branch 'master' into multi-config-support
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2021-09-20 20:42:03 -04:00 |
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6adac6b637
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Merge branch 'master' into parse-logical-keyword
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2021-09-20 20:41:48 -04:00 |
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6e8091470c
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update death tests for change in error message
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2021-09-20 20:31:13 -04:00 |
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61c71c6605
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return int instead of bool to minimize code changes
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2021-09-19 18:07:56 -04:00 |
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bfa2ea1fba
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expand tests for numeric values
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2021-09-19 16:38:01 -04:00 |
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db76edbade
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implement utils::current_date() convenience function to reduce replicated code
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2021-09-18 09:05:35 -04:00 |
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cef100991f
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add utils::logical() function to complement the *numeric() functions
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2021-09-16 17:52:51 -04:00 |
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3caa066c28
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simplify/optimize code
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2021-09-15 16:23:07 -04:00 |
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b4acacf5cb
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add minimal example and a unit test input
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2021-09-14 16:40:42 -04:00 |
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daa39d680c
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simplify
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2021-09-11 13:43:25 -04:00 |
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