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8e63f1ebf5
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detect and abort if inconsistent body data for rounded polygon/polyhedra was provided
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2021-02-25 18:26:20 -05:00 |
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37086c391f
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use std::hash instead of a local crc32 implementation.
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2021-02-25 18:15:09 -05:00 |
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f92089298d
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Fix bug in AvgChunkReader and add docs
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2021-02-25 16:56:19 -05:00 |
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69245cb294
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add unit tests for citeme class crc32 checks of unique citations
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2021-02-25 15:52:38 -05:00 |
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3d96d0a674
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Fix wrong group name output in fix ave/chunk
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2021-02-25 15:34:29 -05:00 |
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977ba9ff66
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Add LogFile and AvgChunkFile readers
Implements changes proposed in #144
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2021-02-25 15:32:53 -05:00 |
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0ad39757e2
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Cleaning up legacy C-style string processing
Most of the C-style strcmp in the code are replaced with string for
simpler/safer/readable alternatives,
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2021-02-25 13:55:24 -06:00 |
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be81376426
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use crc32 checksum instead of pointer addresses as unique id for citations
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2021-02-25 14:45:17 -05:00 |
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1d2c53b9dd
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remove redundant function call
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2021-02-25 14:14:01 -05:00 |
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4422bfbc7a
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bond/react: performance improvement
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2021-02-25 14:04:56 -05:00 |
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06091a95d2
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use a safer utils::strmatch instead of strncmp
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2021-02-25 10:11:26 -06:00 |
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3f83adefa5
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use a safer utils::strmatch instead of strncmp
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2021-02-25 10:00:30 -06:00 |
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9d2408754e
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use more conventional and thus more familiar way to avoid memory leak
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2021-02-25 10:34:39 -05:00 |
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441279d935
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don't use custom debug library postfix for libOpenCL.a
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2021-02-25 10:30:39 -05:00 |
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42c1e264cb
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small cleanup in fix gpu
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2021-02-25 10:30:26 -05:00 |
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c16064d493
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update kim examples log files
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2021-02-25 08:23:26 -06:00 |
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7d49773294
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updating the kim citation report to lammps conventions
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2021-02-25 08:22:36 -06:00 |
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1fc284f3ed
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Correct fix wall/gran docs
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2021-02-25 09:09:00 -05:00 |
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f245467f32
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Merge pull request #2290 from abhiShandy/improper-tester
Tester for dihedrals and impropers with their unit-tests
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2021-02-25 08:46:53 -05:00 |
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03559dfe21
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add tests for dihedral and improper style hybrid
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2021-02-24 20:51:05 -05:00 |
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dd0d06e373
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fix a few more issues in USER-OMP and update indentation
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2021-02-24 20:45:07 -05:00 |
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a0a865643e
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add missing coefficiencts to data file. no more need to set afterwards
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2021-02-24 20:42:25 -05:00 |
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785e1ca9f5
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add missing writedata=1 setting in constructor
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2021-02-24 20:41:53 -05:00 |
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8f3675344f
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fix bug not ported to USER-OMP version and adapt code style
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2021-02-24 20:18:02 -05:00 |
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09192d63a5
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plug another memory leak
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2021-02-24 19:56:12 -05:00 |
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2d1dcc95a6
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update refrence data for impropers
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2021-02-24 19:49:42 -05:00 |
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c401d21c38
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update include statements to follow conventions
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2021-02-24 19:49:11 -05:00 |
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a910c08b57
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correct input
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2021-02-24 19:39:14 -05:00 |
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9fbec51ac6
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update reference data
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2021-02-24 19:34:39 -05:00 |
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bd7c37d539
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CHARMM dihedral styles require a matching pair style. add code for that.
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2021-02-24 19:34:15 -05:00 |
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4245614c0d
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plug memory leaks
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2021-02-24 19:15:02 -05:00 |
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cf9255a90d
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avoid problems testing dihedrals and impropers
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2021-02-24 18:37:58 -05:00 |
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7efacdc911
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correctly handle the case of n=1. clean up some ugliness
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2021-02-24 18:37:39 -05:00 |
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d81ca27e96
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align tester sources with current state of other testers
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2021-02-24 17:31:09 -05:00 |
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c45658f1c7
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Merge branch 'master' into improper-tester
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2021-02-24 17:08:34 -05:00 |
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e916c5d852
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Merge pull request #2599 from weinbe2/snap-launch-bounds
Kokkos SNAP cleanup/optimizations --- templating, Kokkos::LaunchBounds, tuning
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2021-02-23 21:53:07 -05:00 |
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d2d6b63820
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Merge branch 'master' of https://github.com/lammps/lammps into snap-launch-bounds
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2021-02-23 20:55:39 -05:00 |
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358c0a0c04
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Merge pull request #2620 from yafshar/kim_commands
Refactor kim commands
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2021-02-23 20:31:22 -05:00 |
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de14ece848
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Merge pull request #2622 from rbberger/hip_corrections
Correct compilation of GPU package when using HIP
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2021-02-23 16:14:17 -05:00 |
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7d1670d91c
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cuda 11.0 does not support sm_86, it was added in 11.1
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2021-02-23 14:23:54 -05:00 |
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70ca055113
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Add workaround to compile with HIP, new neighbor code still needs to be ported
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2021-02-23 11:28:05 -05:00 |
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2a0b7a26c0
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Add missing cq() getter
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2021-02-23 11:26:07 -05:00 |
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446a068159
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Use hipGetDeviceProperties to avoid int overflows
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2021-02-23 10:14:05 -05:00 |
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6ecbcc277b
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update death tests for removed commands
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2021-02-23 09:59:24 -05:00 |
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d44af3256d
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Fix lal_charmm.cu to support HIP compilation
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2021-02-23 09:51:27 -05:00 |
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8c9e9fa9ee
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add removed commands to Deprecated commands list and processing
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2021-02-23 09:36:20 -05:00 |
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293ebad98f
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Merge branch 'master' into kim_commands
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2021-02-23 09:34:32 -05:00 |
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ba1cb4218f
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update the label to prevent warning on duplicate label
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2021-02-23 07:11:43 -06:00 |
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464d9a01c5
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apply utils::strdup() in a few more cases
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2021-02-23 06:48:45 -06:00 |
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120cdcd7f6
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update the kim commands doc
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2021-02-23 06:12:11 -06:00 |
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