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ebbace403a
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Initial commit of mliap unified work
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2022-04-15 14:22:46 -06:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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4b400fb4a6
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overload count() function to pass in Region pointer directly
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2022-04-14 22:00:50 -04:00 |
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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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56bfa90a69
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adapt bpm/sphere atom style
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2022-04-14 17:23:11 -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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111111b38b
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Merge branch 'develop' into atomvec-strings
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2022-04-14 16:52:04 -04:00 |
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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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29582f09a1
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add missing update to property_atom function API
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2022-04-14 12:34:58 -04:00 |
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ac8d97d358
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capture by reference
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2022-04-14 12:27:45 -04:00 |
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31178661c9
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switch to C++11 compatible lambda function capture
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2022-04-14 12:27:03 -04:00 |
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095c610a3f
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no more need to explicitly initialize empty fields
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2022-04-14 12:00:56 -04:00 |
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b5eb5ac686
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update docs for adding atom styles to refactored process
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2022-04-14 11:48:18 -04:00 |
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500a3426ed
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"stringify" and "vectorize" per-atom data handling in Atom class
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2022-04-14 11:31:20 -04:00 |
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198d07e905
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print warning when fix property/atom is issues before reading a restart
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2022-04-14 11:06:35 -04:00 |
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b16d48aa41
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"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
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2022-04-14 11:06:10 -04:00 |
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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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