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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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c6f5640d48
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Simplify #ifdef
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2020-08-04 11:25:42 -06:00 |
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2fe7be0d37
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Reapply fmt patches for Intel compiler issues
- work around issue of the Intel compiler disguising as clang on MacOS
- {fmt}: don't use [[gnu::fallthrough]] on intel compilers
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2020-08-04 13:18:54 -04:00 |
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63cbbf9605
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Upgrade embedded fmt library to v7.0.2
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2020-08-04 13:17:57 -04:00 |
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ed566bf6af
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First set of changes for Kokkos HIP
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2020-08-04 12:16:26 -05:00 |
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e860779fa0
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formatting update
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2020-08-04 07:17:28 -04:00 |
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357716ec4c
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correctly check of mu and torque flags as those data structures are always accessed.
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2020-08-04 07:17:12 -04:00 |
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f9539f9ca6
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remove unused code
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2020-08-04 07:08:55 -04:00 |
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f895904d2c
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Merge branch 'pair-tests-aug4' of github.com:abhiShandy/lammps into pair-tests-aug4
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2020-08-04 02:18:06 -04:00 |
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5592bac69c
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Merge branch 'bond-styles-Aug4' into pair-tests-aug4
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2020-08-04 02:17:06 -04:00 |
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59c5a62a00
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Merge branch 'angle-tests-Aug4' into pair-tests-aug4
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2020-08-04 02:16:57 -04:00 |
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feadfaf9be
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unit tests for angle-class2/p6, angle-cross and angle-mm3
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2020-08-04 02:15:11 -04:00 |
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eed7113506
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tests for fene, fene/expand
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2020-08-04 01:57:23 -04:00 |
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f407db6198
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add test for lj/cut/tip4p/cut
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2020-08-04 00:11:14 -04:00 |
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b217375744
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add tests with AD instead of IK
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2020-08-03 23:45:46 -04:00 |
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83519290e7
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add kspace tests with slab correction and pppm/stagger
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2020-08-03 23:31:32 -04:00 |
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ef8b619840
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fix missing support for nozforce in ewald/omp
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2020-08-03 23:21:54 -04:00 |
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4e46c0aef4
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add missing born/coul/long variant using tabulation
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2020-08-03 23:02:29 -04:00 |
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c2ed040529
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simplify
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2020-08-03 22:49:21 -04:00 |
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89d85436f1
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update reference data for triclinic case
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2020-08-03 22:42:18 -04:00 |
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f4aede49dc
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Merge branch 'master' into multi-comm-tiled
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2020-08-03 22:37:23 -04:00 |
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ea900b3482
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add test input template for tiled with triclinic and multi-cutoff
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2020-08-03 22:17:04 -04:00 |
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d89a047461
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Simplify write data code
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2020-08-03 22:08:06 -04:00 |
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6bc65dc14c
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reference typos in doc
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2020-08-03 20:49:02 -04:00 |
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a921c44a4f
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fix bug in writing data
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2020-08-03 20:48:37 -04:00 |
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