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34c398dd37
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Tried two ways of doing parallel reduce for fsum
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2023-08-02 06:59:24 -05:00 |
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6a991ff0a0
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Updated fix efield/kk, needs work on unwrap
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2023-08-01 10:53:20 -05:00 |
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f62a4c5372
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Working on fix efield/kk
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2023-07-17 16:49:26 -05:00 |
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b1a39d0b4d
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Merge branch 'upstream' into kk-updates
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2023-07-16 00:04:32 -05:00 |
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146245e6ae
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Merge pull request #3834 from lammps/mdi-wrapper-tweak
Make QM wrappers more MDI-compatible with QM energy
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2023-07-06 03:31:20 -04:00 |
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afe2226797
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Merge pull request #3830 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-07-06 00:39:42 -04:00 |
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ef3de795c5
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Merge pull request #3839 from stanmoore1/kk_makefiles
Kokkos Makefiles
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2023-07-06 00:37:26 -04:00 |
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ad14862cd0
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Merge pull request #3827 from jtclemm/BPM
Bugfix and documentation corrections for BPM+Granular packages
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2023-07-06 00:35:58 -04:00 |
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d57e1be942
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avoid division by zero in angle style dipole
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2023-07-04 08:13:06 -04:00 |
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9031d79791
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Add Makefile for Perlmutter
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2023-07-03 21:47:47 +00:00 |
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9dd5ceaf4e
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Kokkos Makefiles
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2023-07-03 15:06:23 -06:00 |
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268faf935b
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avoid overeager flagging of errors for arguments to derived classes
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2023-07-03 10:32:24 -04:00 |
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d23cebf9f1
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must copy wheel to olddir when -w flag is not given
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2023-07-03 09:53:59 -04:00 |
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b7bfc86eaf
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remove unused files still available and used in download-build-jpeg-png branch
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2023-07-02 07:07:12 -04:00 |
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5878040f26
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skip undesired 'make install' targets from bundled Kokkos library
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2023-07-01 18:44:57 -04:00 |
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900c6cf545
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remove unused variable
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2023-07-01 18:27:35 -04:00 |
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c1213c5222
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use dynamic/dof and extra/dof consistently. remove compatibility note in docs.
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2023-06-30 16:27:07 -04:00 |
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55918ebabf
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sphinx-tabs 3.4.1 is now available directly
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2023-06-30 16:17:04 -04:00 |
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83528f02e8
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whitespace
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2023-06-29 22:10:31 -04:00 |
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02498925c5
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only fail on too small periodic domain in z direction if 3d system.
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2023-06-29 22:07:04 -04:00 |
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ab1e090e0e
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neighbor list skin is added to custom cutoff automatically
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2023-06-29 21:32:04 -04:00 |
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b7024288b6
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add check to disallow custom neighbor list cutoffs larger than the communication cutoff.
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2023-06-29 21:20:07 -04:00 |
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14462d8f80
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join strings
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2023-06-29 16:13:16 -04:00 |
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b0b26d9d3a
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silence compiler warning
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2023-06-29 07:32:52 -04:00 |
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a50993dac1
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update docs for create_bonds
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2023-06-28 10:06:31 -04:00 |
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5d027fc92c
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error out when many bonds creation cutoff is larger than periodic domain
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2023-06-28 09:50:27 -04:00 |
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89c4d43a87
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Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into collected-small-fixes
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2023-06-27 17:53:14 -04:00 |
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906eecdbd7
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clarify the temperature computation in compute temp
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2023-06-27 17:53:06 -04:00 |
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c347de7850
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improve error messages
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2023-06-26 16:12:15 -04:00 |
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c332103938
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make short read detection bugfix work in parallel
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2023-06-26 15:20:29 -04:00 |
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46a9f0a08c
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change QM Python wrappers to use ENERGY instead of PE as MDI command
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2023-06-26 11:08:04 -07:00 |
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d4e705b059
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enable and apply clang-format
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2023-06-26 10:59:03 -04:00 |
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d813519493
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make handling of masses consistent and simplify code
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2023-06-26 10:52:12 -04:00 |
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d1980031ef
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remove more duplicate semicolons
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2023-06-25 06:02:17 -04:00 |
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92c118b29f
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replace for (;;) with while (true)
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2023-06-25 05:56:51 -04:00 |
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bfa39a37ff
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apply clang-format
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2023-06-25 05:47:21 -04:00 |
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fab01c7d5f
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Remove extra semicolons
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2023-06-24 20:26:08 -06:00 |
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a38e0fb47b
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restore clang-format comments
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2023-06-23 08:22:31 -04:00 |
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e9a06a0654
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correct and reformat error messages for short reads
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2023-06-22 11:49:56 -04:00 |
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ffda6596da
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detect and flag short reads with missing lines in utils::read_lines_from_file()
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2023-06-22 10:48:07 -04:00 |
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558298ac04
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Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into collected-small-fixes
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2023-06-21 15:05:11 -04:00 |
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e95b10f24a
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update VMD plugin headers to the latest version
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2023-06-21 06:44:09 -04:00 |
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e4b50a610e
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avoid segfaults if a dump is created and followed by run pre no
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2023-06-21 06:44:08 -04:00 |
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6d6f57aeff
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cosmetic
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2023-06-20 16:17:11 -04:00 |
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fcc3c99e2b
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avoid segfaults if a dump is created and followed by run pre no
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2023-06-20 13:31:16 -04:00 |
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6791651b62
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add else branch to make coverity scan happy
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2023-06-20 09:41:55 -04:00 |
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af3d971023
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allow longer argument strings to avoid failues with unit tests
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2023-06-19 18:49:43 -04:00 |
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c5d9f901d9
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Merge pull request #3829 from JohnLucas1/fixpair_bugfix
fix pair bugfix
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2023-06-19 15:13:39 -04:00 |
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104d175a85
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Merge pull request #3822 from ilia-nikiforov-umn/patch-1
Update lib/kim/README
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2023-06-19 14:39:43 -04:00 |
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585e47c01a
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Merge pull request #3826 from srtee/patch-3
debug fix_modify press for press/berendsen
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2023-06-19 14:25:49 -04:00 |
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