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0cd95d64e2
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Merge pull request #3768 from jrgissing/fix_reaxff/species-variable_Nlimit
reax/species: variable input for Nlimit keyword
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2023-05-06 11:15:48 -04:00 |
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b9161843dc
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more robust variable error checks
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2023-05-05 17:41:42 -04:00 |
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b3130a2878
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Merge pull request #3763 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-05-04 20:13:46 -04:00 |
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0b71371597
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reax/species: variable input for Nlimit keyword
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2023-05-04 20:10:13 -04:00 |
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8fe4394ada
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spelling
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2023-05-04 16:04:08 -04:00 |
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042829c40d
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Start document about per-atom properties and atom data access
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2023-05-04 15:57:11 -04:00 |
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40f7c90474
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correct underline
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2023-05-04 15:56:31 -04:00 |
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a0d9854e11
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more thorough tests and PBC handling for compute stress/cartesian
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2023-05-04 03:46:18 -04:00 |
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de45437cc9
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apply clang-format
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2023-05-04 03:32:59 -04:00 |
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b61e06a40f
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must initialize fp to avoid crash in destructor
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2023-05-04 03:32:39 -04:00 |
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42e090d945
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replace tabs and remove trailing whitespace
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2023-05-04 02:21:55 -04:00 |
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62858115b2
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offset positions so bin indices are >= 0 even for positions < 0
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2023-05-03 07:36:27 -04:00 |
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2542a7e840
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avoid integer overflow
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2023-05-03 00:39:59 -04:00 |
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89d59fad61
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Merge branch 'develop' into collected-small-fixes
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2023-05-02 20:47:33 -04:00 |
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8054923941
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Merge pull request #3761 from lammps/count-types
New compute count/type command
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2023-05-02 20:44:55 -04:00 |
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db38d99f3c
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Merge pull request #3758 from stanmoore1/kk_fuse
Fuse some Kokkos kernels to reduce launch latency for small systems
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2023-05-02 20:36:48 -04:00 |
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25bc0bd365
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Merge pull request #3762 from akohlmey/phana-cmake-build
Update phonon tool (phana) and add CMake support
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2023-05-02 19:49:17 -04:00 |
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81523b7ba3
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Merge branch 'patch-2' of github.com:srtee/lammps into collected-small-fixes
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2023-05-02 17:42:02 -04:00 |
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7ab30aa468
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add versionadded tag
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2023-05-02 17:32:57 -04:00 |
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3e3ed89f33
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avoid out-of-range access if an angle/dihedral/improper type is set to 0
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2023-05-02 17:30:23 -04:00 |
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a8dcb3987a
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silence compiler warning
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2023-05-02 17:29:06 -04:00 |
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7b5fecfad7
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make phana installation in LAMMPS compatible with ubuntu 18.04LTS
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2023-05-02 17:24:38 -04:00 |
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36632e3356
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Clarifying how BPM package works
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2023-05-02 14:28:17 -06:00 |
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6d050374c3
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fix compilation with -DLAMMPS_BIGBIG
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2023-05-02 16:24:43 -04:00 |
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3f8cd4577c
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update unit test
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2023-05-02 16:20:29 -04:00 |
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b6e211dd62
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consistently declare variables when used only
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2023-05-02 16:20:20 -04:00 |
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e8a77c61ac
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whitespace
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2023-05-02 16:19:53 -04:00 |
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3119434932
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apply clang-format
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2023-05-02 15:59:34 -04:00 |
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8a9091595d
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Revert "use more obvious representation of 2^53"
This reverts commit ff29ef7d31
as it conflicts with how MSVC interprets 1L (it would require
1LL which creates issues with other compilers).
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2023-05-02 15:56:45 -04:00 |
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22eb09ee0f
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sunc with GHub version
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2023-05-02 13:44:04 -06:00 |
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aa4447413a
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expand to angles, dihedrals, impropers
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2023-05-02 13:39:37 -06:00 |
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fdf9288e52
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Merge branch 'develop' into kk_fuse
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2023-05-02 10:11:55 -06:00 |
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d13096e08b
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improve error message
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2023-05-02 12:08:55 -04:00 |
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8ca1e2d417
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add OpenMP suppression for GNU 13 compilers
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2023-05-02 11:50:15 -04:00 |
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c5e4f7c5fd
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modernize
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2023-05-02 11:49:55 -04:00 |
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d2bb1b420d
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simplify and cleanup
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2023-05-02 11:49:13 -04:00 |
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eacb420e21
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whitespace
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2023-05-02 10:34:36 -04:00 |
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12135bac77
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add unit tests for compute count/type
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2023-05-02 10:22:37 -04:00 |
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56f791eec2
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avoid uninitialized data access for scalar data
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2023-05-01 23:52:35 -04:00 |
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c8d5b9e4d0
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avoid uninitialized pointers
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2023-05-01 23:52:04 -04:00 |
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ba747e5544
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suppress bogus warnings with gcc 13.0 and later
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2023-05-01 21:10:18 -04:00 |
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ff29ef7d31
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use more obvious representation of 2^53
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2023-05-01 20:57:32 -04:00 |
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b38544a9e8
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apply clang-format
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2023-05-01 20:43:05 -04:00 |
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73b8bb8617
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fix bug that breaks compilation with -DLAMMPS_BIGBIG
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2023-05-01 20:41:44 -04:00 |
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a2b74c8466
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small doc update
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2023-05-01 20:23:13 -04:00 |
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39a77064e0
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update so it can be built either standalone or as subdir with LAMMPS
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2023-05-01 20:14:52 -04:00 |
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478058119b
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integrate CMake build procedure for tools/phonon
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2023-05-01 20:14:52 -04:00 |
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d1f64c02d8
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show/explain alternate LJ potential using the minimum energy distance
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2023-05-01 20:13:37 -04:00 |
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53848be081
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improve error messages
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2023-05-01 19:55:14 -04:00 |
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41a0196874
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Merge pull request #3740 from stanmoore1/kk_sort
Add Kokkos support for atom sorting on device
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2023-05-01 19:54:00 -04:00 |
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