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fbc0e02cb2
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cosmetic
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2022-10-14 04:48:54 -04:00 |
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453bd97ecd
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improve error messages
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2022-10-14 04:48:39 -04:00 |
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24379d009c
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flag lammps.has_package() python method as new
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2022-10-14 04:48:08 -04:00 |
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2d236b07ce
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need to skip tests if MOLECULE package is missing
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2022-10-14 04:47:41 -04:00 |
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ec1c6eba11
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we cannot test the Pizza.py dump class without the MOLECULE package
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2022-10-14 04:46:49 -04:00 |
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0a8dfb73da
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make lammps_config_has_package() accessible in Python module
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2022-10-14 04:46:32 -04:00 |
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8b6c93cb11
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silence compiler warning
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2022-10-14 04:46:05 -04:00 |
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e83aa698fe
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use for scoped loop variables consistently
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2022-10-14 04:45:24 -04:00 |
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c2e47378b5
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fix typo
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2022-10-14 04:44:49 -04:00 |
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082defa862
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change neighbor list defaults to delay=0, every=1, check=yes
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2022-10-14 04:38:30 -04:00 |
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e3c78b70ed
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Fixed remaining discrepancies between lists of keywords and doc of them
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2022-10-13 23:00:13 -05:00 |
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edcdedc574
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made keyword lists and descriptions consistent for all fix styles
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2022-10-13 19:20:08 -05:00 |
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13b7c41971
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support Gatom-step/s as well
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2022-10-13 17:33:27 -04:00 |
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3f215087d2
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also print atom-step/s performance metric
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2022-10-13 16:32:41 -04:00 |
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70fd789b4c
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missing format keyword in fix ave/time doc
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2022-10-13 14:51:30 -05:00 |
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3703af9887
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Missing keyword in fix_ave_histo doc
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2022-10-13 14:48:26 -05:00 |
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3607fd766b
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Missing key word in fix/ave/chunk docs, edits to bond_coeff docs
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2022-10-13 14:42:10 -05:00 |
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40d409a8d4
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put a few more details on restrictions when parsing types early on.
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2022-10-13 15:15:37 -04:00 |
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8027e02cbb
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Merge branch 'lammps:develop' into doc-fixes
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2022-10-13 09:00:07 -05:00 |
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6b35251ca2
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fix typo and remove correspondign false positive
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2022-10-13 05:47:08 -04:00 |
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0b17654bee
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New pair-style ylz added to ASPHERE package
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2022-10-13 13:45:09 +08:00 |
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efdd29817b
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update install targets for main folder headers for "make install"
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2022-10-12 21:39:12 -04:00 |
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2eb125d893
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change warning message and get the comm cutoff properly
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2022-10-12 16:18:56 -04:00 |
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3bf0595078
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Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
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2022-10-12 16:16:09 -04:00 |
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05cf15b766
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include clang-format
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2022-10-12 12:31:43 -04:00 |
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c741eca953
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detect clang-format version on Ubuntu 22.04LTS
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2022-10-12 12:31:33 -04:00 |
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78c2626e4b
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improve warning messages
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2022-10-12 10:43:06 -04:00 |
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7115b890b8
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more false positives
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2022-10-12 10:27:23 -04:00 |
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77740c4f07
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Merge pull request #3482 from stanmoore1/slabcorr
Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 21:12:38 -04:00 |
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d499c2f61b
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Merge pull request #3474 from stanmoore1/kk_update_3.7
Update Kokkos library in LAMMPS to v3.7.0
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2022-10-11 16:30:19 -04:00 |
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1e6321a1e9
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Update INTEL package
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2022-10-11 11:17:03 -06:00 |
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955b615e1e
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Fix undef var
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2022-10-11 10:36:22 -06:00 |
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01c022f83d
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Fix variable definition
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2022-10-11 10:10:27 -06:00 |
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877f4e7e29
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Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 09:43:18 -06:00 |
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18f91bc565
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Merge pull request #3480 from aliehlen/dielectic-doc-updates
Documentation updates for DIELECTRIC package
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2022-10-10 19:38:16 -04:00 |
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3e1acfc500
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Update Kokkos Arch in docs
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2022-10-10 16:29:55 -06:00 |
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11111d1b88
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
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2022-10-10 15:41:43 -06:00 |
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26f05b336f
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Merge pull request #3477 from stanmoore1/kk_bugfixes
Fix several minor issues
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2022-10-10 17:27:47 -04:00 |
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1bc16d8a78
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fix spelling and table format issues. re-wrap paragraphs in doc sources.
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2022-10-10 17:26:13 -04:00 |
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a38054cf32
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change area_per_patch to area/patch
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2022-10-10 16:03:09 -05:00 |
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c113253e2d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
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2022-10-10 13:44:02 -07:00 |
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5c82c8a8a3
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improve error messages
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2022-10-10 16:37:20 -04:00 |
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185639f077
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must use utils::inumeric() for parsing integers
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2022-10-10 16:37:04 -04:00 |
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aea3421311
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whitespace fixes
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2022-10-10 15:26:40 -04:00 |
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e8b3558086
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Merge branch 'develop' into ml-pace-include-refactor
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2022-10-10 15:19:14 -04:00 |
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281a05277b
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use updated pace library and update include statements accordingly
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2022-10-10 15:04:35 -04:00 |
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1fb07387b9
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Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
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2022-10-10 14:57:13 -04:00 |
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0f33ff1fc1
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Avoid using a host pointer in device code
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2022-10-10 12:08:31 -06:00 |
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ba45678528
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DIELECTRIC package doc and example updates
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2022-10-10 11:04:04 -05:00 |
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d834d5cc15
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make sure gmres and icc have same kspace flag behavior
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2022-10-10 11:04:04 -05:00 |
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