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6475d4b956
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Skip Fortran unittests if no Fortran MPI support is found
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2022-05-18 07:16:16 -04:00 |
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d54f97736e
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whitespace
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2022-05-18 06:32:52 -04:00 |
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1466620750
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update googletest to the latest github commit
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2022-05-18 06:09:42 -04:00 |
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baa48946e5
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add comment to please CodeQL
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2022-05-18 00:56:10 -04:00 |
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e7b9d03573
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crank up epsilon for tip4p/cut styles some more
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2022-05-18 00:28:42 -04:00 |
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d8b37601a8
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Merge pull request #3262 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-05-18 00:11:05 -04:00 |
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d94bcd043b
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enforce using a single thread with Kokkos and SNAP or PACE
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2022-05-17 23:42:24 -04:00 |
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15a727a7ff
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avoid segfaults with Kokkos threads
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2022-05-17 23:41:46 -04:00 |
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e94275391c
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Merge branch 'develop' into collected-small-changes
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2022-05-17 22:10:15 -04:00 |
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935c9a02d7
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Merge pull request #3267 from athomps/born-rotated
Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-17 19:52:52 -04:00 |
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55e0af930b
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Merge pull request #3269 from yury-lysogorskiy/master
Update ML-PACE installation to v.2021.10.25.fix version
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2022-05-17 19:50:49 -04:00 |
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a5171beacd
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make lammps-shell test compatible with MULTI-CONFIG CMake builders
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2022-05-17 18:26:27 -04:00 |
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72209b0617
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Merge pull request #3258 from akohlmey/create-atoms-mesh
Create atoms from STL mesh
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2022-05-17 18:11:41 -04:00 |
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899764c00c
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Merge pull request #3268 from akohlmey/update-kappa-example
Update KAPPA example
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2022-05-17 17:18:45 -04:00 |
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cebbd471cf
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tweak unit test epsilon for portability to MacOS /w ARM
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2022-05-17 17:15:42 -04:00 |
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8ffe2a206c
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Update ML-PACE installation to v.2021.10.25.fix version
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2022-05-17 22:41:43 +02:00 |
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f9efa426a7
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Merge pull request #3256 from lammps/delete-atoms-exact
Delete atoms exactly by fraction or count
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2022-05-17 16:25:21 -04:00 |
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ae979aca4e
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consistently use prefactor instead of pre-factor (the former was more common)
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2022-05-17 16:20:10 -04:00 |
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38d7fcee92
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correct and update create_atoms mesh documentation
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2022-05-17 16:16:32 -04:00 |
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e7d072c593
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add sanity check on radscale value, set radius also for quasi-random mode
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2022-05-17 16:15:46 -04:00 |
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d487ab10e2
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doc page and unittest tweaks
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2022-05-17 12:00:40 -06:00 |
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853e3ae99b
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fix typo and clarify error message
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2022-05-17 13:52:29 -04:00 |
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dbb3e75f24
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change partial to random
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2022-05-17 11:02:42 -06:00 |
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fe4782696e
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silence compiler warnings
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2022-05-17 06:03:01 -04:00 |
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326b833d7f
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(temporarily) disable Kokkos deprecation warnings in CMake presets in preparation for stable release
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2022-05-17 06:02:50 -04:00 |
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bf98df3264
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silence compiler warnings
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2022-05-16 23:20:04 -04:00 |
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df40732343
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Make cast to double explicit
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2022-05-16 15:00:13 -04:00 |
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d32885fbe3
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Fix compiler warnings
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2022-05-16 14:48:02 -04:00 |
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659fd82a9e
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Fix compiler warnings
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2022-05-16 14:35:24 -04:00 |
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db2d5b863d
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Improved MPI portability and added reference log files
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2022-05-16 08:22:45 -06:00 |
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ee8a8b6cd0
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Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-15 17:43:18 -06:00 |
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b1ba616470
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update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input
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2022-05-15 18:58:50 -04:00 |
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44f3ad5620
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update singularity image descriptions for newer versions of cuda and rocm
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2022-05-15 08:11:50 -04:00 |
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c0e5a03989
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update tests for delete_atoms
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2022-05-15 01:56:59 -04:00 |
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f62363516c
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streamline the refactored interface for delete_atoms partial some more
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2022-05-15 01:56:45 -04:00 |
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8e6b0425f7
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apply clang-format
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2022-05-14 18:01:34 -04:00 |
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a79814793e
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improve handling of hybrid styles and their arguments and errors
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2022-05-14 17:56:44 -04:00 |
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1f30d3f140
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programming style
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2022-05-14 17:56:12 -04:00 |
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1b552de1cd
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make default settings() functions for bonded interactions error out with arguments
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2022-05-14 17:55:56 -04:00 |
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42a4fba390
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implement better checking for atom_style arguments and remove redundant code
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2022-05-14 15:43:11 -04:00 |
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173e80a970
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Merge pull request #71 from jtclemm/create-atoms-mesh
Fixing typos and cleaning up quasirandom comments
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2022-05-14 15:13:27 -04:00 |
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55fef9a482
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Fixing typos and cleaning up quasirandom comments
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2022-05-14 11:39:20 -06:00 |
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9a9bb749fa
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-05-14 10:39:18 -04:00 |
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223aebe3fb
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Merge pull request #3251 from stanmoore1/kk_update_3.6.0
Update Kokkos library in LAMMPS to v3.6.0
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2022-05-14 10:38:41 -04:00 |
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168d3bdd3c
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Correctly handle the case that the YAML python module is not installed
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2022-05-14 10:15:40 -04:00 |
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9661711a1e
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avoid out-of-bounds access in dump style cfg, update docs with simpler semantic
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2022-05-14 09:39:50 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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2f0baa86d6
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configure desired clang-tidy settings explicitly, must unset variable to turn off
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2022-05-14 07:13:25 -04:00 |
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b8a4ddc42a
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Merge pull request #3264 from stanmoore1/kk_pace_release
Add Kokkos version of ML-PACE
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2022-05-13 23:36:05 -04:00 |
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90797d53d9
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one more batch of clang-tidy fixes
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2022-05-13 23:21:14 -04:00 |
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