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9a44d708e9
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-13 23:49:17 -05:00 |
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197ce9187e
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small programming style updates
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2022-09-13 06:31:49 -04:00 |
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526cc1566e
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cosmetic
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2022-09-13 06:13:37 -04:00 |
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abfdb5bca3
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whitespace
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2022-09-12 18:33:27 -04:00 |
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893586c8eb
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-12 18:19:12 -04:00 |
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170e657bde
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Merge branch 'develop' into fix-gcmc-with-latte
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2022-09-12 18:15:51 -04:00 |
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f68b50b5c1
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Merge branch 'develop' into sticker-bond-test
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2022-09-12 18:15:24 -04:00 |
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60e172c18c
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disable assertion to avoid bogus warning from some compilers
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2022-09-12 17:01:31 -04:00 |
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5e3adfa710
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trigger newsystem in LATTE if atom count changes - e.g. fix gcmc
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2022-09-12 14:40:10 -06:00 |
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3e51cfc4d1
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avoid ambiguous variable override with due to for scoping
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2022-09-12 16:27:54 -04:00 |
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572e8cc399
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random permulations of both I and J atoms in double loop
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2022-09-12 09:18:06 -06:00 |
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ed0af32fce
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properly initialize Atom class member and avoid side effects during write data
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2022-09-11 22:11:22 -04:00 |
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34714dba29
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improve error messages
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2022-09-11 22:10:50 -04:00 |
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7e921b5e24
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Merge branch 'define_nv_restrict' of github.com:Vsevak/lammps into collected-small-changes
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2022-09-10 19:53:20 -04:00 |
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e45fa36717
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improve error messages
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2022-09-10 19:47:28 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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9b172d66f8
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recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
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2022-09-10 12:50:45 -04:00 |
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f62746fc66
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Fix noalias definition so that it compiles with nvc++
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2022-09-10 13:28:25 +03:00 |
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f36c900b6d
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fix memory buffer size issue when using dump_modify image for dump style atom
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2022-09-10 04:54:37 -04:00 |
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b3faffd32d
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clear custom keywords when default column names change with dump_modify scale or image
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2022-09-10 04:54:09 -04:00 |
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f050581363
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move keywords to be sorted alphabetically
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2022-09-10 04:53:38 -04:00 |
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4cca198adf
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fix issues from moving code and incorrect merge conflict resolution
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2022-09-10 04:35:13 -04:00 |
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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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4998c065da
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clang-tidy fixes
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2022-09-10 03:18:06 -04:00 |
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22709b73e2
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auto loop optimizations
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2022-09-10 03:07:28 -04:00 |
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8030fc09e3
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augment clang preset so that it switches the fortran standard for flang
flang (the one officially included in clang) currently only supports f2018
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2022-09-10 02:48:16 -04:00 |
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9e5ee01a8a
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add a hard dependency of EXTRA-MOLECULE on MOLECULE
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2022-09-10 02:19:17 -04:00 |
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9f5375f204
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silence compiler warnings
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2022-09-10 01:59:20 -04:00 |
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99c76b84aa
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-09 21:23:26 -05:00 |
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d860e9a3ed
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Merge branch 'develop' into sticker-bond-test
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2022-09-09 17:38:28 -06:00 |
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aad464275d
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changing scale or image keywords resets user keywords
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2022-09-09 18:44:28 -04:00 |
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9e7df0f8e1
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correctly compute communication buffers also for the case that size_one changes
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2022-09-09 18:44:07 -04:00 |
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6898ead5b7
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remove redundant code created by merge
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2022-09-09 18:43:20 -04:00 |
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610848599c
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reappy bugfix that was lost from moving the "colname" section
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2022-09-09 18:42:32 -04:00 |
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7f4fe0d3ad
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whitespace
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2022-09-09 17:29:11 -04:00 |
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ddf97461da
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-09 14:32:55 -06:00 |
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b4410fa72a
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Merge branch 'develop' into type-labels
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2022-09-09 16:31:38 -04:00 |
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d4bddd4295
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Merge pull request #3440 from lammps/dump-step-post-minimize
Enforce dump snapshots on multiples of N steps in a run after minimize
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2022-09-09 16:30:35 -04:00 |
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dee0eda2f0
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-09 14:17:20 -06:00 |
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3d7a31a59f
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-09 14:03:43 -06:00 |
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44a137b85c
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Merge pull request #3366 from lammps/mdi-tweak
MDI support for LAMMPS + LATTE (tight-binding code)
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2022-09-09 15:59:04 -04:00 |
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6bd9609f61
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apply clang-format
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2022-09-09 15:22:16 -04:00 |
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04bdfb151b
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refactor how fix latte connects to fix gcmc
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2022-09-09 12:22:50 -06:00 |
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584ae26fe6
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whitespace
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2022-09-09 12:48:14 -04:00 |
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34d0c417f8
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another indentation reformat
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2022-09-09 10:39:07 -06:00 |
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1216188d48
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Implementation of an int4-packed Clebsch-Gordon look-up table for SNAP
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2022-09-09 09:34:22 -07:00 |
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9bff046190
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fix issue with dump snapshots in a run after a minimize possibly being non-multiples of N
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2022-09-09 10:28:33 -06:00 |
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2e6526b8f7
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log labelmap reading from data file and improve error messages
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2022-09-09 06:11:22 -04:00 |
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079975fa03
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Add mliap_unified_couple.pyx to cythonize
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2022-09-09 01:05:20 -06:00 |
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09a1c6f043
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Fix import path for make
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2022-09-09 01:04:19 -06:00 |
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