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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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353ebb11f1
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add README for tinker2lmp.py
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2022-04-18 16:52:34 -06:00 |
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8932d9ffaa
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doc pages for AMOEBA/HIPPO
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2022-04-18 16:38:41 -06:00 |
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71e96e8b7c
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Merge pull request #3212 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2022-04-18 09:33:28 -04:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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9228855257
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cosmetic
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2022-04-17 17:47:38 -04:00 |
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c820eeb118
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re-apply clang-format
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2022-04-17 17:47:31 -04:00 |
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7c64ff6634
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Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
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2022-04-17 12:01:41 -05:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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a0a82cad0b
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Merge pull request #3214 from stanmoore1/kk_tersoff_bugfix
Fix issues in Kokkos Tersoff and Stillinger-Weber pair styles
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2022-04-14 17:28:59 -04:00 |
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e66fb6a1c1
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apply clang-format
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2022-04-14 17:28:05 -04:00 |
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64b1c45a49
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update MDI library and checksum
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2022-04-14 17:27:20 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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26f6976568
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move errorfunction complement approximation factor into shared namespace
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2022-04-14 16:47:38 -04:00 |
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8b31edb102
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programming style updates and clang-format applied
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2022-04-14 16:47:10 -04:00 |
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81e203b5fa
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only allow "lj" and "real" units for now
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2022-04-14 16:43:59 -04:00 |
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4380ed23d1
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documentation and LAMMPS homepage URL updates
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2022-04-14 15:55:22 -04:00 |
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0cfb26799c
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Fix copy/paste error
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2022-04-14 13:47:57 -06:00 |
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5bd86a05b2
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Merge pull request #2906 from jtclemm/BPM
Adding package for bonded particle models
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2022-04-14 15:43:14 -04:00 |
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fccca3405a
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fixed bug in improper amoeba
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2022-04-14 13:20:14 -06:00 |
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c5565a4e02
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Small tweaks
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2022-04-14 13:16:44 -06:00 |
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5c70f45feb
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updates to use new funcs from Python as well
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2022-04-14 10:49:12 -06:00 |
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9424c2558e
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enable and apply clang-format. minor cosmetic changes
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2022-04-13 21:05:19 -04:00 |
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1755d06870
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Merge pull request #3216 from lammps/update-citation
update a citation
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2022-04-13 19:16:57 -04:00 |
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2c7badfa43
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debug for improper amoeba
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2022-04-13 17:05:44 -06:00 |
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bc2b600f09
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changes to use new MDI library functions
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2022-04-13 16:26:48 -06:00 |
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578a9ab161
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bug fix for bondangle term
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2022-04-13 14:52:01 -06:00 |
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0946d41c3f
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Merge pull request #3215 from megmcca/snap-inner-bug
fix crash with multielement inner cutoff
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2022-04-13 16:17:10 -04:00 |
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30914a73fb
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Update error messages
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2022-04-13 14:10:52 -06:00 |
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44f67330e2
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Port changes to other flavors of Tersoff
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2022-04-13 13:50:49 -06:00 |
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21c61a5c77
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Merge pull request #3213 from akohlmey/gpu-remove-legacy
Remove support for CUDA toolkits before version 8 and GPUs older than Kepler
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2022-04-13 15:10:17 -04:00 |
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abb9880dc6
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degugging on angle term
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2022-04-13 12:31:23 -06:00 |
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bd6d7b9136
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clarify CUDA versus OpenCL build and runtime restrictions
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2022-04-13 14:24:43 -04:00 |
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c9ab5ebbf5
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cosmetic
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2022-04-13 12:59:54 -04:00 |
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2804de8c26
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fix refactoring bug
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2022-04-13 12:59:41 -04:00 |
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fb37c86632
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remove duplicate
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2022-04-13 12:59:30 -04:00 |
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0f1097d7e6
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recover read_restart and read_data capability for fix property/atom
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2022-04-13 12:41:40 -04:00 |
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2d5fadd88f
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Switch to const ref to help compiler
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2022-04-13 10:27:41 -06:00 |
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230bed0bc4
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fix crash with multielement inner cutoff
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2022-04-13 09:49:13 -06:00 |
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9e94722987
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Remove full neigh option in Kokkos Tersoff and SW pair styles
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2022-04-13 08:14:02 -06:00 |
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ef4e41d2a2
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programming style and format updates
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2022-04-12 22:52:07 -04:00 |
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467cae9436
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permissions
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2022-04-12 18:43:47 -04:00 |
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09b08ecd85
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whitespace
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2022-04-12 18:36:51 -04:00 |
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8c153adceb
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spelling
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2022-04-12 18:36:16 -04:00 |
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e89303c202
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Fix compile error with Kokkos CUDA
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2022-04-12 16:31:21 -06:00 |
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622a4a6d51
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Overallocate slightly to reduce memory reallocs
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2022-04-12 16:20:21 -06:00 |
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2998462743
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Add const
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2022-04-12 16:07:37 -06:00 |
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f64d405ad8
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Fixing remaining errors/warnings in doc build
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2022-04-12 15:59:38 -06:00 |
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90a6a3c125
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Fix typo
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2022-04-12 15:57:49 -06:00 |
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2fa99703bf
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Fix issues in Kokkos Tersoff and SW pair styles
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2022-04-12 15:49:28 -06:00 |
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