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2ffa7430ab
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fix restart bug in pair style coul/shield
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2020-08-07 16:58:56 -04:00 |
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7d26fbc6e2
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add test for pair style coul/diel
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2020-08-07 16:51:23 -04:00 |
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e217635e9a
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fix bug in reading binary restarts for pair style coul/diel
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2020-08-07 16:51:12 -04:00 |
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0537cc721e
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add test for pair style edip/multi
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2020-08-07 16:32:53 -04:00 |
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ec0c3d60a8
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add test for pair style edip
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2020-08-07 16:30:12 -04:00 |
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4542a39f21
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fix indexing bug in pair style edip/omp
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2020-08-07 16:29:53 -04:00 |
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8e0dccee2c
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add test for pair style meam/sw/spline
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2020-08-07 16:08:28 -04:00 |
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51decfcf85
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add test for pair style meam/spline
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2020-08-07 14:53:11 -04:00 |
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04cc5df27b
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atom type to element mapping is not done correctly. for now require exactly one atom type per element
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2020-08-07 14:52:51 -04:00 |
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1c33bff557
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add test for pair style yukawa/colloid
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2020-08-07 12:04:23 -04:00 |
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efa8b3486f
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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15e969ca5b
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add triclinic support to ewald/omp
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2020-08-07 11:11:52 -04:00 |
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094f52c378
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make space style msm an explicit dependency
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2020-08-07 00:07:36 -04:00 |
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7d9f6b0dc5
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add tests for pair styles from USER-SDK
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2020-08-07 00:07:18 -04:00 |
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a42365bf90
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add support enforce writing a data file with pair ij as required by sdk styles
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2020-08-07 00:05:34 -04:00 |
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1d539ea787
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make single function consistent with compute
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2020-08-07 00:04:59 -04:00 |
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c6d5715ea1
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add tests for meam/c
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2020-08-06 23:12:16 -04:00 |
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aa393f35db
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Merge pull request #2279 from akohlmey/collected-small-changes
Collected small changes and fixes
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2020-08-06 22:26:20 -04:00 |
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522a76694f
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test pppm with triclinic cell
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2020-08-06 21:52:37 -04:00 |
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b91419397d
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update (some) kspace tests to run faster
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2020-08-06 21:49:03 -04:00 |
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cd31006006
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add test for pair style python
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2020-08-06 17:53:11 -04:00 |
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ec0b3ae8d2
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add test for pair style tip4p/cut
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2020-08-06 16:54:39 -04:00 |
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e1219399b4
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add tests for buck/long/coul/long
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2020-08-06 16:26:37 -04:00 |
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fefed73cb9
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fix bug in single function of buck/long/coul/long
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2020-08-06 16:26:26 -04:00 |
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ad71475e91
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more tests
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2020-08-06 16:09:47 -04:00 |
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dae97e1151
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add tabulation for long-range coulomb
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2020-08-06 16:09:36 -04:00 |
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8826ea91e2
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inherited single function doesn't match, we need to set single_enable to 0
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2020-08-06 16:09:21 -04:00 |
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0d677321d8
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more tests for coreshell
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2020-08-06 15:50:31 -04:00 |
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ad9483343c
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reformat pair_coeff section
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2020-08-06 15:49:31 -04:00 |
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e93e49a777
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restore printing alphabetically sorted lists of missing styles
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2020-08-06 15:30:52 -04:00 |
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e777454888
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add unittest for pppm/tip4p with kspace_modify diff ad and fix related bug in pppm/tip4p/omp
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2020-08-06 14:42:15 -04:00 |
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89694d3f8e
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small tweak
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2020-08-06 11:45:00 -04:00 |
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15db052c80
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Merge branch 'master' into collected-small-changes
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2020-08-05 22:10:10 -04:00 |
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c3075250ee
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Merge pull request #2273 from abhiShandy/pair-tests-aug4
Bunch of units tests for pair-style, angle-style, bond-style
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2020-08-05 22:09:28 -04:00 |
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787d7d28d0
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Merge pull request #1296 from Adrian-Diaz/multi-comm-tiled
updated comm tiled to have multi style ghost communication
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2020-08-05 21:27:33 -04:00 |
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ae3df83ed8
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Merge pull request #2275 from stanmoore1/kk_hip
First set of changes for Kokkos HIP
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2020-08-05 19:52:35 -04:00 |
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458243604b
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change atom style tests expand covered code paths: tiled vs. brick comm, orthogonal vs. triclinic. relax floating point check precision
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2020-08-05 19:27:59 -04:00 |
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5f83edd127
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remove references to non-existent MPI_Statuses
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2020-08-05 17:24:09 -06:00 |
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ac08bcadf7
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use bbox keyword on some replicate commands to increase code coverage
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2020-08-05 18:49:05 -04:00 |
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0e7c5a014d
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Merge pull request #2276 from rbberger/fmtlib-upgrade
Upgrades the fmt library to version 7.0.2
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2020-08-05 18:34:34 -04:00 |
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65574be178
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whitespace fixes
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2020-08-05 17:52:16 -04:00 |
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304d6876f4
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a few bug fixes for support for multi and triclinic in CommTiled
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2020-08-05 15:44:02 -06:00 |
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8f84b6cbe6
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Merge branch 'fix_typo_doc_dpd' of github.com:pdebuyl/lammps into collected-small-changes
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2020-08-04 19:42:32 -04:00 |
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d53fc62fb0
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change fmtlib internal namespace from v7 to v7_lmp to avoid clashes when linking with other fmtlib variants
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2020-08-04 19:18:44 -04:00 |
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8558e9bd45
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fix bug when applying floating point output formatting to integers
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2020-08-04 19:10:19 -04:00 |
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67a9856e0c
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silence compiler warning when converting MAXBIGINT to a double
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2020-08-04 19:07:53 -04:00 |
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ae765f9d6e
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Add missing KOKKOS_INLINE_FUNCTION
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2020-08-04 17:03:54 -05:00 |
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1a642d36ae
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fix typo in the math of pair style dpd doc
- missing closing backticks for math
- V fixed to v for relative velocity
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2020-08-04 22:50:26 +02:00 |
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0b6c7ba502
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Add missing KOKKOS_INLINE_FUNCTION
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2020-08-04 13:07:35 -05:00 |
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7294936322
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Add missing fmt license
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2020-08-04 13:39:18 -04:00 |
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