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f1680b0fdd
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enable unit test runs on the GPU for tersoff and tersoff/zbl
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2021-04-18 20:43:48 -04:00 |
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8d10f35acb
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display more info about the GPU package setting in the CMake config summary
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2021-04-18 20:43:03 -04:00 |
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3d5897c926
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Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
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2021-04-18 01:40:33 -07:00 |
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288c0a8023
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Merge pull request #2693 from julient31/spin-kokkos
Adding a spin/kokkos atom style
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2021-04-16 18:27:47 -04:00 |
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e906fae88c
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whitespace fixes
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2021-04-16 17:10:07 -04:00 |
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668b74bc09
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Merge branch 'master' into spin-kokkos
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2021-04-16 17:08:38 -04:00 |
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4ed57cb757
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Merge pull request #2705 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-04-16 17:07:39 -04:00 |
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9ea465f56a
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Merge pull request #2707 from akohlmey/commands-base-class
Add Command base class for command styles
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2021-04-16 16:16:40 -04:00 |
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99035dc680
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removing all commented lines
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2021-04-16 11:59:37 -06:00 |
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7a97331e51
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add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
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2021-04-16 12:38:00 -04:00 |
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0870a56093
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expand exception message to include cause of file open failure
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2021-04-15 11:57:48 -04:00 |
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6e739c04e4
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use safe fread() call
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2021-04-14 20:02:05 -04:00 |
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2a81411029
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use linux distro and version info to decide when to look for faster linkers
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2021-04-14 20:01:46 -04:00 |
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d5661e06ae
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Detect linux distribution and version
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2021-04-14 20:00:38 -04:00 |
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2e5079371a
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must delete command explicitly now
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2021-04-14 07:26:34 -04:00 |
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75579fc100
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take advantage of having the common Command base class to unify code paths
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2021-04-14 07:05:00 -04:00 |
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81578d9934
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update docs for change in class topology
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2021-04-13 17:47:21 -04:00 |
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b53822da46
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provide Command base class in command.h for deriving command styles from
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2021-04-13 17:47:00 -04:00 |
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8aed7e55b3
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add error check when updating variables in ::single() function
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2021-04-13 14:59:37 -04:00 |
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9dbdb4386b
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fix typo
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2021-04-13 14:54:47 -04:00 |
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680e6a389d
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use type cast consistently
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2021-04-13 14:54:04 -04:00 |
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533739b128
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avoid NULL pointer dereference / slience warnings issued by static code analysis
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2021-04-13 14:53:51 -04:00 |
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3b2c0871cc
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add and use Neighbor::modify_params() convenience function
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2021-04-13 14:53:03 -04:00 |
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208d9f1fce
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use safe fread function to silence compiler warnings
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2021-04-13 09:59:15 -04:00 |
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82337c8cc5
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silence compiler warnings when compiling with python 2
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2021-04-13 09:58:41 -04:00 |
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bddc6d5820
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make installation procedure consistent with install.py
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2021-04-13 09:58:19 -04:00 |
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b9cb63ae56
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remove redundant check
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2021-04-13 00:47:58 -04:00 |
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fab571cf6b
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IWYU reported header updates
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2021-04-13 00:47:49 -04:00 |
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02612047c3
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must set CMAKE_EXPORT_COMPILE_COMMANDS ON for using iwyu
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2021-04-12 23:57:30 -04:00 |
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d8c68dec6f
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whitespace fixes
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2021-04-12 23:32:26 -04:00 |
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014875fb1e
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Merge branch 'master' into collected-small-changes
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2021-04-12 23:28:43 -04:00 |
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e49e505b9f
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make utility function private
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2021-04-12 23:16:02 -04:00 |
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f07fa3d266
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Merge pull request #2704 from rbberger/compress_package
More refactoring of COMPRESS package
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2021-04-12 23:01:35 -04:00 |
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dba3cce883
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Make dump xyz/gz, xyz/zstd compatible to 'buffer no' option
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2021-04-12 20:03:58 -04:00 |
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47814292a1
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Make dump cfg/gz, cfg/zstd compatible to 'buffer no' option
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2021-04-12 19:57:27 -04:00 |
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9bc353e5bd
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Merge pull request #2585 from tc387/charge_regulation2
Add fix charge/regulation to MC package
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2021-04-12 18:49:03 -04:00 |
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0ca9f2e8a0
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Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
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2021-04-12 17:05:40 -04:00 |
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d08d59acb3
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whitespace fix
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2021-04-12 15:00:21 -04:00 |
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bdfa45376d
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Merge branch 'master' into collected-small-changes
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2021-04-12 14:59:42 -04:00 |
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f1e5d11151
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add LAMMPS distribution header
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2021-04-12 14:52:53 -04:00 |
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04248c2ccd
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finalize CMake build docs
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2021-04-12 14:52:35 -04:00 |
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ee38452f14
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fix bug causing a failed download when using cmake -B <dir>
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2021-04-12 14:52:17 -04:00 |
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869fe5a2e1
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Merge pull request #2702 from akohlmey/pair-hybrid-scaled
New pair style hybrid/scaled
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2021-04-12 14:04:17 -04:00 |
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3925bcc1de
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apply requested changes do pair style hybrid doc
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2021-04-12 13:41:38 -04:00 |
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5605a237cf
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working on the typedef correction
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2021-04-12 10:27:20 -06:00 |
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c324d754a0
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when installing the LAMMPS python package create a valid version id
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2021-04-12 10:51:44 -04:00 |
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82e1c4fb12
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silence compiler warnings
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2021-04-12 10:25:39 -04:00 |
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65ba022c2a
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simplify
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2021-04-12 10:25:24 -04:00 |
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a572142e6f
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fix inconsistent new/delete
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2021-04-12 10:25:10 -04:00 |
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0c79673d93
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make fix charge/regulation compatible with USER-INTEL package
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2021-04-12 10:14:31 -04:00 |
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