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3d13227287
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convert compiler workaround from augmenting compiler flags to target_compile_definition()
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2025-04-07 22:17:08 -04:00 |
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647bc7538d
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programming style fix
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2025-04-07 21:46:09 -04:00 |
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fc3d295560
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add missing entry to OpenMP reduction clause.
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2025-04-07 21:29:53 -04:00 |
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641d496d4b
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Refined keyword options
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2025-04-07 17:36:48 -07:00 |
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319e14c8e3
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Update atom->quat in fix_rigid.cpp
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2025-04-07 18:28:33 -04:00 |
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dcb04032fb
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avoid memory leak on element names
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2025-04-07 18:18:16 -04:00 |
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99b484a0cc
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add Kokkos/OpenMP version of mliap unified test
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2025-04-07 18:06:31 -04:00 |
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c505bfbdfe
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make sure OpenMP has a sufficient number of threads allocated
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2025-04-07 18:06:07 -04:00 |
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8ea6c5c395
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avoid memory leak for element names
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2025-04-07 18:05:35 -04:00 |
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6c337ba655
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manage cutghost array for KOKKOS, if requested by pair style command
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2025-04-07 18:00:56 -04:00 |
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52ce35adbc
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make sure cutghost is initialized
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2025-04-07 17:59:45 -04:00 |
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bfd496bee7
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plug memory leaks in pyx files
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2025-04-07 17:59:12 -04:00 |
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9a06ac9585
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Merge branch 'develop' into fix-adapt-dihedral
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2025-04-07 23:15:52 +02:00 |
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499192a1b2
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restore option to request neighbor lists with neighbors of ghosts
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2025-04-07 16:27:16 -04:00 |
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809d5b5b93
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Fix typo in dihedral_charmm.cpp
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2025-04-07 21:08:35 +02:00 |
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7b0c5f3e04
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Fix typo indihedral_charmmfsw.cpp
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2025-04-07 21:07:52 +02:00 |
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d012d13c19
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fix typo in dihedral_quadratic.cpp
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2025-04-07 20:52:55 +02:00 |
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fe9915f307
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disable support for neighbors of ghosts. see also bff980b56f
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2025-04-07 14:37:35 -04:00 |
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fdbae98345
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-04-07 14:05:27 -04:00 |
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6372178caa
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Merge pull request #4538 from bathmatt/mliap-coefs-bug
Fixed invalid ref of coeffs in pair style mliap/kk
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2025-04-07 13:58:55 -04:00 |
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4ce473a649
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Merge branch 'lammps:develop' into fix-adapt-dihedral
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2025-04-07 19:54:18 +02:00 |
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ef875b5973
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fixed whitespace
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2025-04-07 14:16:49 +02:00 |
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239eb64cbb
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modifications in fix adapt.cpp
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2025-04-07 11:58:24 +02:00 |
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2b38b6d1c0
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extract() implementation for dihedral class2
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2025-04-07 11:35:20 +02:00 |
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e93709d34e
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extract() implementation for dihedral helix
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2025-04-07 11:20:53 +02:00 |
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7655a4cb84
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extract() implementation for dihedral multi/harmonic
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2025-04-07 09:30:44 +02:00 |
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e956e5ccda
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extract() implementation for dihedral charmm and charmmfsw
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2025-04-07 09:24:44 +02:00 |
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55964c1233
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extract() implementation for dihedral cosine squared restricted
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2025-04-07 09:11:42 +02:00 |
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27ac8c0ea1
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extract() implementation for dihedral opls
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2025-04-07 09:05:42 +02:00 |
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477f78b28c
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Fixed invalid ref
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2025-04-07 08:42:57 +02:00 |
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7034e930fd
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update date
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2025-04-06 15:03:39 -04:00 |
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6267389801
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must force OMP_NUM_THREADS=1 for all tests to pass
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2025-04-06 11:30:41 -04:00 |
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911b3eb811
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cleanup format
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2025-04-06 11:16:58 -04:00 |
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2a1fb835ad
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must not allocate eatom and vatom when called from KOKKOS version (which sets copymode to 1)
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2025-04-06 10:33:05 -04:00 |
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d4bcd3b7eb
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plug memory leak in SO3 descriptor for pair style mliap/kk
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2025-04-06 10:25:56 -04:00 |
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cf3ffb9dfc
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simplify fingerprint to match more suppression cases
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2025-04-06 10:25:31 -04:00 |
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c6d2812d2d
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Revert "match documentation to return 0 when checking for size of columns on 1d arrays"
This reverts commit 6272acd9c6.
Which isn't needed
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2025-04-06 07:51:52 -04:00 |
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ac76176dd5
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must set lj cutoff to avoid uninitialized data access
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2025-04-06 07:29:35 -04:00 |
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cdea2737c7
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remove CMAKE_TUNE_FLAGS
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2025-04-06 07:06:20 -04:00 |
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da2bc03ae6
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do explicit loop over nlocal to avoid out-of-bounds access with implicit loop
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2025-04-06 06:21:39 -04:00 |
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6272acd9c6
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match documentation to return 0 when checking for size of columns on 1d arrays
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2025-04-06 06:19:34 -04:00 |
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6ab7d7d818
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Made plot_forces executable
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2025-04-06 10:37:54 +02:00 |
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ece0df7f7e
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Small modification of Tools.rst to include plot_forces + typo
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2025-04-06 10:37:23 +02:00 |
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94e6022210
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Changed --recompute option of plot_forces to -d for consistency
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2025-04-06 10:34:28 +02:00 |
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b357540e92
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Added plot_forces description to README.md
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2025-04-06 10:33:30 +02:00 |
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f8757abe92
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Moved plot_forces to the tools/tabulate/ folder
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2025-04-06 10:31:29 +02:00 |
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2eaf1e52f0
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add even more suppressions and generalize some
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2025-04-06 03:49:11 -04:00 |
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860a3cbbd3
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add suppressions for dlopen() and friends
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2025-04-06 03:02:34 -04:00 |
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8d5459393f
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Added the plot_forces file from previous PR
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2025-04-05 23:32:36 +02:00 |
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2939e7d509
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Merge branch 'develop' of github.com:lammps/lammps into plot_forces_tool
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2025-04-05 23:28:52 +02:00 |
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