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8104f68bc1
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Merge pull request #3963 from mkstoyanov/heffte_integration
Heffte integration
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2023-12-12 17:27:02 -05:00 |
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75c3959cea
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Merge pull request #4006 from Birfy/develop
Fixing typos in fix_nh_uef.rst
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2023-12-12 16:26:16 -05:00 |
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c33d950ac3
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Merge pull request #3869 from jmgoff/compute-pace-update
Compute pace update
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2023-12-12 16:19:41 -05:00 |
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e05751f487
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Update fix_nh_uef.rst
Fixing typo
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2023-12-06 08:14:12 -05:00 |
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30051ec260
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Merge pull request #3858 from jtclemm/new-computes
Adding tools to identify rattlers and measure nonaffine displacement
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2023-12-06 02:51:21 -05:00 |
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c092de9bc3
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Merge pull request #3985 from yury-lysogorskiy/feature/zbl
ACE/ZBL core repulsion (+Kokkos implementation)
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2023-12-06 01:22:06 -05:00 |
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c90999a083
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cosmetic
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2023-12-05 21:56:29 -05:00 |
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3e3454e3e1
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Merge pull request #4005 from jibril-b-coulibaly/small_changes
Add doc to partially or undocumented features
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2023-12-05 16:59:44 -05:00 |
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17ffd5c228
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remove misplaced file
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2023-12-05 06:16:48 -05:00 |
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e5ae46a01a
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update compute pace example to follow usual conventions
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2023-12-05 06:15:40 -05:00 |
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73f1bac827
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remove commented out code. print warnings only on mpi rank 0
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2023-12-05 06:09:34 -05:00 |
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7d8de8301f
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Merge branch 'develop' into compute-pace-update
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2023-12-05 06:05:34 -05:00 |
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250307f7c6
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add description for undocumented Body entries in molecule command
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2023-12-04 21:29:37 -07:00 |
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69fb814b33
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Remove duplicated code, small whitespace tweaks
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2023-12-04 17:31:38 -07:00 |
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1f7d262bd7
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add mol keyword to fix rigid doc
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2023-12-04 16:01:39 -07:00 |
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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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e41d9cb746
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added explanations about the stock backend to the cmake
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2023-12-01 15:21:23 -05:00 |
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3c331321b3
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update the naming convention
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2023-12-01 15:12:23 -05:00 |
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bc7d0f5d50
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renamed cmake option
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2023-12-01 15:12:23 -05:00 |
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d0ae489dda
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addressed some pr comments
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2023-12-01 15:12:23 -05:00 |
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f75648030f
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document traditional make
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2023-12-01 15:12:23 -05:00 |
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a6e629f4e4
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update variable names
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2023-12-01 15:12:23 -05:00 |
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77ad067458
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added documentation
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2023-12-01 15:12:23 -05:00 |
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03b6b2d030
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enable automatically downlowding of heffte
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2023-12-01 15:12:23 -05:00 |
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5bbdfe5b4f
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enabled the use of heffte for the cpu backend
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2023-12-01 15:12:23 -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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