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bfd6efcedb
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no need to sort dump if there are less than 2 atoms
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2022-05-18 13:48:06 -04:00 |
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2b51a92231
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error check for per-atom eng/virial request
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2022-05-18 10:13:56 -06:00 |
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df2ecf5bf8
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timings, energy, virial tallying
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2022-05-18 08:49:31 -06:00 |
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5559491d7b
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add missing overrides
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2022-05-18 09:13:52 -04:00 |
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02908f0468
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modernize MKL FFT interface
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2022-05-18 08:42:40 -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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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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dbcc08ba00
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more refactoring for memory usage
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2022-05-17 16:26:53 -06:00 |
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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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e07b46c771
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refactoring edits
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2022-05-17 14:40:09 -06:00 |
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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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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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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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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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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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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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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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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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940e88d2ca
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more clang-tidy fixes
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2022-05-13 21:12:48 -04:00 |
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9c16819305
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update code with clang-tidy fixes
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2022-05-13 18:26:38 -04:00 |
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979f84f96f
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.6.0
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2022-05-13 14:03:09 -04:00 |
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c41ad91a9d
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add support for reading binary STL files
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2022-05-13 12:18:22 -04:00 |
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35dd5bc978
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fix typo
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2022-05-13 03:00:31 -04:00 |
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90e2d9e966
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tweak code comments
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2022-05-12 16:51:24 -06:00 |
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042564decd
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add deprecation info for old porosity option
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2022-05-12 16:48:03 -06:00 |
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3eea2463a1
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Tweak error message
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2022-05-12 16:00:22 -06:00 |
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d207d53fd1
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whitespace
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2022-05-12 15:34:08 -06:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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58093fec99
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accept .lammpsbin in addition to .bin for binary format output
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2022-05-12 15:26:39 -04:00 |
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4077c5c8ba
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add get_dump_by_id() API that mirrors other recent additions
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2022-05-12 14:48:03 -04:00 |
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0577bb6269
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use Output::add_dump() and the dump_creator map and templates etc.
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2022-05-12 14:47:16 -04:00 |
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aff72c56a5
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make Output::add_dump() return pointer to the created dump
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2022-05-12 14:46:02 -04:00 |
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c3a454370e
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work around "fix not computed at compatible times" errors with write_dump
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2022-05-12 14:12:13 -04:00 |
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301bd95900
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small tweak
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2022-05-12 13:17:51 -04:00 |
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04537c9f22
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Merge pull request #3263 from OrbitalC/compute_mliap_so3
adding so3 descriptor support for compute_mliap
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2022-05-12 11:01:01 -04:00 |
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