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35c7911808
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One minor typo in fix_gpu.cpp; still trying to figure out what's tripping the non-compile elsewhere
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2022-08-13 17:49:39 -05:00 |
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7e3a88806a
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For some reason INTERLAYER/pair_ilp_tmd.cpp got missed with the whitespace checker
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2022-08-13 17:39:35 -05:00 |
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a68a63bf77
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Fixed pair_edip_multi and whitespace
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2022-08-13 17:33:50 -05:00 |
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a9c68db3ac
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Found three remaining typos; I think we should be OK now
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2022-08-13 17:31:03 -05:00 |
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8e8837b7dd
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Merge branch 'cite-reminders' of github.com:hammondkd/lammps into cite-reminders
Fixing two typos (thanks, Axel!)
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2022-08-13 16:51:59 -05:00 |
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ac71c605e3
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Fixed two typos
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2022-08-13 16:51:44 -05:00 |
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2b4d6c7bc8
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Update src/UEF/fix_nh_uef.cpp
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2022-08-13 16:42:57 -05:00 |
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1d89c3f5d7
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Fixed remaining BibTeX entries, checked all entries in issue #2597
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2022-08-13 13:45:39 -05:00 |
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1473f760f8
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Fixed a few oversights and typos
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2022-08-13 13:07:31 -05:00 |
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29e1595fb4
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Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
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2022-08-13 04:51:54 -05:00 |
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c7dd679fcd
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Merge branch 'lammps:develop' into cite-reminders
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2022-08-13 01:35:34 -05:00 |
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e66a4b2423
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Changed a few; now pulling new ones from commit c2115c2 so I do not replicate
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2022-08-13 01:32:49 -05:00 |
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0222da9f2b
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Merge pull request #3393 from akohlmey/test-amoeba
Add force style test for amoeba angle style and fix related bug
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2022-08-12 15:05:13 -04:00 |
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dd110176d1
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Merge pull request #3395 from akohlmey/fix-reaxff-species-update
Fix reaxff/species update for dynamic groups and empty groups
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2022-08-12 14:49:26 -04:00 |
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09b3cbafdc
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correctly handle the case where there are no atoms in the fix group
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2022-08-12 10:46:07 -04:00 |
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12c28c393d
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support dynamic groups, but only if nrepeat == 1
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2022-08-12 10:45:35 -04:00 |
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c869a7aac2
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update OpenMP suppressions for gcc-12
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2022-08-11 23:36:25 -04:00 |
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1c63159a80
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add test input for amoeba angle style
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2022-08-11 22:54:42 -04:00 |
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e5219e6a10
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fix bug in energy tally for 4-atom angle term
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2022-08-11 22:50:57 -04:00 |
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208caacb89
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Merge pull request #3390 from hammondkd/fortran2_updates
Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to …
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2022-08-10 20:49:17 -04:00 |
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b565d10a3d
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Merge pull request #3388 from chemshift/mliap-bug-3204
Mliap bug 3204
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2022-08-10 19:33:59 -04:00 |
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c9c3f68bdf
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Merge pull request #3387 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2022-08-10 18:34:52 -04:00 |
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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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15261aaa71
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Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to mpifort in README for files in examples/COUPLE/fortran2
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2022-08-10 11:11:27 -05:00 |
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e592f0f139
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clarify the function of -nonbuf a bit more
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2022-08-10 07:03:57 -04:00 |
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631f33feb5
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remove redundant calls
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2022-08-10 06:57:59 -04:00 |
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3a4a0078cd
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whitespace
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2022-08-09 16:51:48 -04:00 |
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6eb51a68d9
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move dump command after reset_timestep to avoid crash
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2022-08-09 16:51:48 -04:00 |
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c8b6b052fc
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port sorting by time to python 3 while retaining compatibility with 2.7
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2022-08-09 16:51:48 -04:00 |
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111caac960
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remove references to Numeric module. we only support numpy.
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2022-08-09 16:11:09 -04:00 |
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5c589dbe20
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add -nonbuf / -nb command line flag to disable buffering for screen and logfile
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2022-08-09 15:52:47 -04:00 |
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ba7507c9e5
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small tweaks
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2022-08-09 14:47:58 -04:00 |
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247a2b12b3
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use utils::inumeric() instead of atoi() (not for parsing environment variables yet)
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2022-08-09 14:30:44 -04:00 |
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3178f05bbf
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Merge branch 'develop' into collected-small-changes
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2022-08-09 14:25:53 -04:00 |
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ee89ef6084
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Merge pull request #3389 from cjknight/polaris_updates
one more env var for local mpi rank
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2022-08-09 14:19:10 -04:00 |
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d5170a1703
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one more env var for local rank
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2022-08-09 17:35:22 +00:00 |
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7e0cad7d9e
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import fix from upstream
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2022-08-08 15:40:19 -04:00 |
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f7b0cb3bd4
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AMOEBA induce bugfixes
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2022-08-08 15:31:45 -04:00 |
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92dc854ed4
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workaround for IBM's XLClang compiler
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2022-08-08 15:27:52 -04:00 |
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fb2dd26d45
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Merge pull request #3383 from hammondkd/doc-fixes
Documentation fixes
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2022-08-08 14:51:38 -04:00 |
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94403eaf76
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Merge branch 'mliap-bug-3204' of https://github.com/chemshift/lammps into mliap-bug-3204
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2022-08-08 12:09:07 -06:00 |
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fd2ab2a8b9
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Update __init__.py
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2022-08-08 12:08:46 -06:00 |
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5962dde035
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Merge branch 'lammps:develop' into mliap-bug-3204
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2022-08-08 11:47:16 -06:00 |
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953d2c738b
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Update __init__.py
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2022-08-08 11:45:43 -06:00 |
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da8135c875
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Merge pull request #3384 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-08-08 11:11:49 -04:00 |
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2227de3231
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Update __init__.py
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2022-08-07 23:00:35 -06:00 |
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2d3504ff0f
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Locate correct dynamics library directories
in Anaconda Environments
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2022-08-07 22:54:59 -06:00 |
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3ca8df388d
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fix a couple of typos
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2022-08-06 23:01:35 -04:00 |
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42594bbbb7
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Convert path to test inputs folder to native syntax on windows to make tests with file copying portable.
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2022-08-06 22:46:52 -04:00 |
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0f68aa80fe
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fix typo
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2022-08-06 21:44:56 -04:00 |
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