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22709b73e2
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auto loop optimizations
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2022-09-10 03:07:28 -04:00 |
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8030fc09e3
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augment clang preset so that it switches the fortran standard for flang
flang (the one officially included in clang) currently only supports f2018
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2022-09-10 02:48:16 -04:00 |
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f04e727d9f
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document EXTRA-MOLECULE vs MOLECULE package dependency
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2022-09-10 02:39:31 -04:00 |
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342892e85c
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add missing dependency
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2022-09-10 02:19:34 -04:00 |
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9e5ee01a8a
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add a hard dependency of EXTRA-MOLECULE on MOLECULE
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2022-09-10 02:19:17 -04:00 |
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9f5375f204
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silence compiler warnings
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2022-09-10 01:59:20 -04:00 |
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99c76b84aa
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-09 21:23:26 -05:00 |
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d860e9a3ed
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Merge branch 'develop' into sticker-bond-test
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2022-09-09 17:38:28 -06:00 |
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fb9c40d936
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Merge pull request #2531 from jrgissing/type-labels
Initial implementation of Type Label support
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2022-09-09 19:15:58 -04:00 |
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74fea2bc70
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update docs
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2022-09-09 18:48:30 -04:00 |
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41f28f783f
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more tests
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2022-09-09 18:44:42 -04:00 |
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aad464275d
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changing scale or image keywords resets user keywords
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2022-09-09 18:44:28 -04:00 |
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9e7df0f8e1
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correctly compute communication buffers also for the case that size_one changes
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2022-09-09 18:44:07 -04:00 |
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6898ead5b7
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remove redundant code created by merge
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2022-09-09 18:43:20 -04:00 |
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610848599c
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reappy bugfix that was lost from moving the "colname" section
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2022-09-09 18:42:32 -04:00 |
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7f4fe0d3ad
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whitespace
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2022-09-09 17:29:11 -04:00 |
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ddf97461da
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-09 14:32:55 -06:00 |
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b4410fa72a
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Merge branch 'develop' into type-labels
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2022-09-09 16:31:38 -04:00 |
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d4bddd4295
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Merge pull request #3440 from lammps/dump-step-post-minimize
Enforce dump snapshots on multiples of N steps in a run after minimize
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2022-09-09 16:30:35 -04:00 |
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1364033055
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Merge pull request #3432 from benmenadue/develop
Use primary context in CUDA GPU code.
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2022-09-09 16:24:46 -04:00 |
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dee0eda2f0
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-09 14:17:20 -06:00 |
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3d7a31a59f
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-09 14:03:43 -06:00 |
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44a137b85c
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Merge pull request #3366 from lammps/mdi-tweak
MDI support for LAMMPS + LATTE (tight-binding code)
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2022-09-09 15:59:04 -04:00 |
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935eea8219
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test a variety of dump output frequency and starting timesteps and run lengths
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2022-09-09 15:57:34 -04:00 |
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6bd9609f61
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apply clang-format
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2022-09-09 15:22:16 -04:00 |
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d1fb2244e2
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make downloaded version consistent
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2022-09-09 15:21:42 -04:00 |
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04bdfb151b
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refactor how fix latte connects to fix gcmc
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2022-09-09 12:22:50 -06:00 |
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584ae26fe6
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whitespace
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2022-09-09 12:48:14 -04:00 |
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167abe9ce0
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add preprocessor flags to select between the changed and the old code variant
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2022-09-09 12:41:24 -04:00 |
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34d0c417f8
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another indentation reformat
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2022-09-09 10:39:07 -06:00 |
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1216188d48
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Implementation of an int4-packed Clebsch-Gordon look-up table for SNAP
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2022-09-09 09:34:22 -07:00 |
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9bff046190
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fix issue with dump snapshots in a run after a minimize possibly being non-multiples of N
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2022-09-09 10:28:33 -06:00 |
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e9e02c0d5e
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Merge pull request #3438 from akohlmey/dielectric-force-tests
Add force tests for DIELECTRIC package and fix issues exposed by them.
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2022-09-09 12:06:38 -04:00 |
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2e6526b8f7
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log labelmap reading from data file and improve error messages
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2022-09-09 06:11:22 -04:00 |
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079975fa03
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Add mliap_unified_couple.pyx to cythonize
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2022-09-09 01:05:20 -06:00 |
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09a1c6f043
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Fix import path for make
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2022-09-09 01:04:19 -06:00 |
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19604575a4
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Update mliap docs for unified
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2022-09-09 00:53:18 -06:00 |
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7f93ca2d07
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one more tweak
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2022-09-09 00:52:52 -04:00 |
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8775e8cc14
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improve error message for general atomID and atom type check
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2022-09-09 00:40:58 -04:00 |
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11eae03679
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Merge branch 'collected-small-changes' into dielectric-force-tests
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2022-09-09 00:05:41 -04:00 |
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ffb8b8ba97
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Merge branch 'develop' into mdi-tweak
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2022-09-09 00:03:39 -04:00 |
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46efe447fa
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tweak settings
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2022-09-08 23:55:56 -04:00 |
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6ec5ca37b7
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fix whitespace and apply clang-format
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2022-09-08 23:40:37 -04:00 |
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dbbb858e3b
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Merge branch 'mdi_update' into mdi-tweak
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2022-09-08 23:37:05 -04:00 |
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45c2419c84
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fix bug exposed by extending the regex buffer
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2022-09-08 23:25:02 -04:00 |
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8f2ac43487
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set suffix flag
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2022-09-08 23:25:02 -04:00 |
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1b0865d180
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fix bug preventing correct energy & virial tallying
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2022-09-08 23:25:02 -04:00 |
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61e402de42
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increase regexp matching pattern size
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2022-09-08 23:25:01 -04:00 |
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cfc8137d2d
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add check to atom style dielectric code so it will only run with dielectric pair styles
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2022-09-08 23:24:56 -04:00 |
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1cd47b762b
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Update MDI plugin code
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2022-09-09 02:28:06 +00:00 |
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