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34714dba29
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improve error messages
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2022-09-11 22:10:50 -04:00 |
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c235cbee71
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sync with lammps-testing and update plumed version consistently.
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2022-09-11 01:07:22 -04:00 |
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e9f0f371b8
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update prompt variable
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2022-09-10 21:05:02 -04:00 |
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b86232ac5b
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add container definition for almalinux 9
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2022-09-10 21:00:14 -04:00 |
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7e921b5e24
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Merge branch 'define_nv_restrict' of github.com:Vsevak/lammps into collected-small-changes
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2022-09-10 19:53:20 -04:00 |
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e45fa36717
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improve error messages
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2022-09-10 19:47:28 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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9b172d66f8
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recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
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2022-09-10 12:50:45 -04:00 |
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f62746fc66
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Fix noalias definition so that it compiles with nvc++
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2022-09-10 13:28:25 +03:00 |
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44e983f641
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more dump tests
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2022-09-10 04:54:48 -04:00 |
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f36c900b6d
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fix memory buffer size issue when using dump_modify image for dump style atom
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2022-09-10 04:54:37 -04:00 |
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b3faffd32d
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clear custom keywords when default column names change with dump_modify scale or image
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2022-09-10 04:54:09 -04:00 |
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f050581363
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move keywords to be sorted alphabetically
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2022-09-10 04:53:38 -04:00 |
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035ca97ea1
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move colname section
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2022-09-10 04:53:00 -04:00 |
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c2e1ee206b
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improve format
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2022-09-10 04:17:58 -04:00 |
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9eb5d566d4
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fix typos with doc references
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2022-09-10 04:15:01 -04:00 |
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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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ab899861d5
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apply clang-format
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2022-09-10 03:21:28 -04:00 |
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4998c065da
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clang-tidy fixes
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2022-09-10 03:18:06 -04:00 |
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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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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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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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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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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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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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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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