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ba4174f474
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Added tolerances to the config file
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2024-01-29 15:25:52 -06:00 |
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c60d439fb7
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Switched to using argparse
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2024-01-08 15:00:24 -06:00 |
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2ed03164b7
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Updated in place testing case, assuming in.* are input scripts, skipping input scripts without REG markers for now
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2023-12-10 22:56:53 -06:00 |
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fbbdd5bcad
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Updated run_tests.py for testing inplace input scripts
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2023-12-10 16:56:47 -06:00 |
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bcd0eac78a
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Merge remote-tracking branch 'refs/remotes/origin/regression-tests' into regression-tests
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2023-12-10 16:53:52 -06:00 |
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a6f82eb970
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Added check if input files in a folder have REG markers
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2023-12-10 14:15:13 -06:00 |
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1f13a6a193
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Merge branch 'upstream' into regression-tests
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2023-12-09 23:02:38 -06:00 |
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1957eb5ca8
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Attempted to change dir to individual example folders
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2023-12-08 10:21:35 -06:00 |
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8389e2eb80
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Merge pull request #4000 from akohlmey/collected-small-changes
Collected small changes
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2023-12-02 12:15:36 -05:00 |
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d77ba37128
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Merge pull request #3962 from ndtrung81/amoeba-pppm-accuracy
AMOEBA/HIPPO RMS force accuracy estimate
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2023-12-02 10:39:54 -05:00 |
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7f3af781fa
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remove superflous class member.
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2023-12-02 09:37:36 -05:00 |
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318556497f
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refactor balance and fix balance to std::string to avoid buffer overflows
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2023-12-02 09:32:53 -05:00 |
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2970d73d22
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cosmetic
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2023-12-02 08:53:20 -05:00 |
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cace83e30d
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improve error handling to make coverity scan happy
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2023-12-02 08:53:05 -05:00 |
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4035291a48
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Merge branch 'develop' into collected-small-changes
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2023-12-02 08:17:11 -05:00 |
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f0d8a70757
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Merge pull request #4002 from akohlmey/moltemplate-howto
Add moltemplate tutorial to HowTo section
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2023-12-02 07:58:09 -05:00 |
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95c2ad5150
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Merge pull request #3998 from Bibobu/replicate_labelmap
Adding copy of label maps while using replicate command
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2023-12-02 06:06:54 -05:00 |
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a3d44e0048
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make map types to merge explicit
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2023-12-02 05:13:44 -05:00 |
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1b282ad3fd
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Merge pull request #4001 from akohlmey/remove-reaxc
Remove "reax/c" alias for sources and examples and require to use "reaxff"
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2023-12-02 02:32:12 -05:00 |
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41a5fbc025
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ensure must_check is initialized
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2023-12-01 20:14:22 -05:00 |
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ef2a420aeb
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modernize
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2023-12-01 17:16:25 -05:00 |
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303f365435
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Added reference to the related enum in the Atom class.
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2023-12-01 17:12:15 +01:00 |
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1f86706710
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make more cases specifying cutoff Rc/r_c consistent
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2023-12-01 05:49:20 -05:00 |
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0d3f111627
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use r_c consistently
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2023-12-01 05:43:42 -05:00 |
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42ac8a9e9b
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use r_c consistently
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2023-12-01 05:36:25 -05:00 |
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e3574e84ec
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correct spelling of r_c
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2023-12-01 04:31:06 -05:00 |
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14d08f0284
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recreate compute xrd mesh image with reasonable dpi setting and used PNG format
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2023-12-01 00:37:42 -05:00 |
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97a0885145
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Merge pull request #3997 from ConnorSA/mlquip
adding the scale feature of quip calculator, allows fix adapt functio…
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2023-11-30 17:10:25 -05:00 |
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28e22862c8
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reformat
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2023-11-30 16:57:43 -05:00 |
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9aaa38d912
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mention tutorial files location
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2023-11-30 16:48:19 -05:00 |
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f6b644388c
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add moltemplate tutorial to HowTo section
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2023-11-30 16:41:19 -05:00 |
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6c992ee511
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rearrange and rewformulate content of the tip4p pair style docs to make it more obvious
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2023-11-30 14:53:24 -05:00 |
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605dc08e73
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whitespace
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2023-11-30 11:35:44 -07:00 |
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049fd06bdf
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handle thermo_modify energy yes correctly
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2023-11-30 10:31:30 -05:00 |
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00be75e084
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update example inputs and logs for change in ReaxFF required name
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2023-11-30 10:31:08 -05:00 |
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6ff87f5c39
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remove reax/c aliases and related code checking for them
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2023-11-30 05:41:05 -05:00 |
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a377f2a271
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document removal of "reax/c" aliases for ReaxFF pair styles and fixes
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2023-11-30 05:39:50 -05:00 |
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f36f846e19
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Merge branch 'develop' into mlquip
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2023-11-28 09:23:53 -05:00 |
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f83a3dd989
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whitespace one more time
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2023-11-28 09:23:31 -05:00 |
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7631f2baa2
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follow LAMMPS programming style more closely
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2023-11-28 09:22:31 -05:00 |
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34e373d114
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removed tabs and unsused itype variable
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2023-11-28 13:33:03 +00:00 |
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8c34f7f7b8
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switched 2D array out for scalar, and updated documentation
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2023-11-28 11:37:59 +00:00 |
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d57979eede
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Merge branch 'develop' of github.com:lammps/lammps into replicate_labelmap
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2023-11-28 12:09:57 +01:00 |
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dcb4127631
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Added label map copy to replicate.cpp
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2023-11-28 12:05:51 +01:00 |
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2825aeff48
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apply changes suggested by coverity scan
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2023-11-28 05:26:45 -05:00 |
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4fd63612f8
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correct misformatted tables
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2023-11-27 23:21:13 -05:00 |
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92220140ab
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indicate if Intel package SIMD directives are enabled
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2023-11-27 22:20:50 -05:00 |
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664ffbedac
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fixed a missed scale of vdw via quip_energy
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2023-11-28 03:16:37 +00:00 |
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bbef545675
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Merge pull request #3988 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-11-27 21:41:03 -05:00 |
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d76230c490
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Merge pull request #3993 from alphataubio/patch-1
Update atom_map_kokkos.cpp to fix overflow warning
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2023-11-27 15:09:39 -05:00 |
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