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ce971678ba
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-07-12 11:37:14 +01:00 |
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c5c565195d
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removed unused case in angle_mesocnt
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2022-07-12 11:34:23 +01:00 |
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6ecf738b08
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self-chain interactions added with cutoff
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2022-07-12 11:32:32 +01:00 |
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4cb38038c8
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fix segfault in pair style hybrid/scaled due to unallocated data
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2022-07-12 00:14:53 -04:00 |
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f0d8ced6ff
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fix uninitialized variable bug
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2022-07-12 00:03:36 -04:00 |
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51ac15bdc7
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Fix sorting issue
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2022-07-11 17:06:12 -06:00 |
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a37121d425
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Merge pull request #3344 from akohlmey/read_dump_no_timestep
Add option to read_dump that prevents resetting the timestep
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2022-07-11 19:02:46 -04:00 |
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f795cf0001
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typo
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2022-07-11 11:22:06 -06:00 |
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66b99008ef
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Fix memory issue
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2022-07-11 11:18:54 -06:00 |
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6ffde544e1
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Change default
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2022-07-11 10:23:55 -06:00 |
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1bdaf9c99f
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Small tweak to clarify doc page
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2022-07-11 10:22:08 -06:00 |
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c817a495e7
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tweak README files
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2022-07-11 09:44:23 -06:00 |
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97824a6d46
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Fix logic issue
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2022-07-11 09:04:51 -06:00 |
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35afe94ec1
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fixed a line in CG-SPICA/README
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2022-07-11 11:52:45 +09:00 |
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aa11935e88
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updated .gitignore and Purge.list, and author info, and added URL to the SPICA web.
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2022-07-11 11:38:31 +09:00 |
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bf6ad1bb45
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add option to read_dump that prevents resetting the timestep
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2022-07-10 05:00:03 -04:00 |
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1ba2b56745
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Merge pull request #3342 from rohskopf/compute-snap-apt-2
Extract bispectrum gradients in compute_snap without summing over neighbors.
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2022-07-09 16:28:37 -04:00 |
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ee8fa35355
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fix typo
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2022-07-09 16:07:55 -04:00 |
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9f309d56fe
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a few more programming style changes
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2022-07-09 16:06:21 -04:00 |
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6e34856c77
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Merge branch 'develop' into feature_pace-al
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2022-07-09 15:14:20 -04:00 |
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81e5560682
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rename confusing "natoms" variable. align with pair style pace.
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2022-07-09 02:01:09 -04:00 |
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70d8146b69
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use correct evflag versions
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2022-07-09 02:00:39 -04:00 |
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a5a2b4023e
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simplify and apply clang-format
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2022-07-08 22:17:19 -04:00 |
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7b7ae55238
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small fix, idcreate and idbreak are already deleted in destructor now
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2022-07-08 15:39:30 -04:00 |
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b4424e77b1
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More cosmetic changes 2
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2022-07-08 13:32:51 -06:00 |
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e7f11a82ac
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More cosmetic changes
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2022-07-08 13:24:26 -06:00 |
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45a02e5239
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Cosmetic changes
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2022-07-08 13:07:49 -06:00 |
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ba2999dfbb
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Whitespace
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2022-07-08 10:04:33 -06:00 |
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31d88618c6
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Initialize variable
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2022-07-08 09:58:42 -06:00 |
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d6426d5e42
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Small tweak
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2022-07-08 09:50:19 -06:00 |
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8aa55bfab1
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Merge branch 'style-sdk-update' of github.com:yskmiyazaki/lammps into style-sdk-update
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2022-07-08 22:01:06 +09:00 |
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ec45c57181
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changed reference paper info.
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2022-07-08 22:00:34 +09:00 |
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be0f4917c2
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Merge branch 'lammps:develop' into style-sdk-update
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2022-07-08 19:57:44 +09:00 |
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099992f9c2
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changed file and style names for lj/spica in unittest/force-styles/tests.
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2022-07-08 18:41:50 +09:00 |
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b5e70ebc81
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added a FF name SPICA to tools/kate/lammps.xml and tools/moltemplate/README.txt
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2022-07-08 18:23:10 +09:00 |
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07633622e6
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changed file names and added a lj12-5 function type in OPENMP pkg.
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2022-07-08 18:18:39 +09:00 |
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60b189672e
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changed file names and added a lj12-5 function type in KOKKOS pkg.
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2022-07-08 18:09:37 +09:00 |
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116098022f
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changed file names and added a lj12-5 function type in GPU pkg.
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2022-07-08 18:04:04 +09:00 |
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311596fb4f
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changed CG-SDK to CG-SPICA and added a lj12-5 function type.
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2022-07-08 17:55:15 +09:00 |
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763aa632d9
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changed 'sdk' to 'spica'
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2022-07-08 17:36:34 +09:00 |
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fc741e0df6
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changed names of files, and added a lj12-5 function type.
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2022-07-08 17:28:50 +09:00 |
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c71e1cd470
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changed lammps inputs in examples for SPICA
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2022-07-08 17:16:15 +09:00 |
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20182a194f
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changed a package name CG-SDK to CG-SPICA in files for cmake.
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2022-07-08 17:01:56 +09:00 |
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be25a83210
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Merge pull request #3340 from akohlmey/coul-slater-exclusions
Correct excluded force and energy term for pair style coul/slater/long
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2022-07-08 03:57:43 -04:00 |
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796bc28f94
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changed rstfile names, style names, and description about FF for SPICA
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2022-07-08 16:54:01 +09:00 |
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9e93eda19a
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Format
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2022-07-07 17:23:58 -06:00 |
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de12ea9762
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Clean up
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2022-07-07 17:21:19 -06:00 |
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b4fc400ed3
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Add python/lammps back
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2022-07-07 17:14:04 -06:00 |
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139ecad13c
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Trying to remove symlink
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2022-07-07 17:12:40 -06:00 |
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8f431c5904
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Add python/lammps directory back
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2022-07-07 17:05:03 -06:00 |
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