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aebbd04297
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Merge pull request #3222 from akohlmey/fasthtml
Add fasthtml target for faster testing of .rst to .html translation
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2022-04-20 17:16:23 -04:00 |
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da0e0359b6
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Merge pull request #3221 from akohlmey/ttm_mod_fix
Fix file reader bug in fix ttm/mod
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2022-04-20 16:55:10 -04:00 |
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a8e5e0e515
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use python -m venv instead of virtualenv
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2022-04-20 15:49:22 -04:00 |
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42d875a411
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add fasthtml target for faster testing of .rst to html translation
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2022-04-20 15:02:00 -04:00 |
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bc0236d869
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Bugfix tagint type for tags
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2022-04-20 18:49:55 +02:00 |
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a3a3354d1b
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fix file reader bug and add ttm/mod example
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2022-04-20 11:52:36 -04:00 |
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f6523851b5
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Explcitly state that fix nve uses velocity-Verlet integrator
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2022-04-20 08:58:53 -06:00 |
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c086664c2a
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Per-atom vector usage
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2022-04-20 16:23:44 +02:00 |
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9d1d552fde
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bugfix init_list for etypes
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2022-04-20 16:23:44 +02:00 |
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df5b1a228d
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tweak epsilon for macos/arm64
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2022-04-19 21:57:43 -04:00 |
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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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44e4510251
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replace vector for storing regions with unordered_set for simpler processing
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2022-04-16 11:17:55 -04:00 |
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aa4787f604
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complete region handling refactor
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2022-04-16 00:17:39 -04:00 |
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cbb4abc55c
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improve formatting
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2022-04-15 17:12:31 -04:00 |
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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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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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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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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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