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004816a4ba
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update tests for changed argument names
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2025-06-18 07:09:03 -04:00 |
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3f6dfa27bd
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apply pylint and refactor accordingly
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2025-06-18 06:51:17 -04:00 |
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7fb930daed
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start adding tests for JSON format molecule files
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2025-06-15 00:00:59 -04:00 |
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ece4939708
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Merge branch 'develop' into fix-set-command
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2025-06-04 16:22:45 -04:00 |
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3086e6e0ec
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Merge branch 'develop' into collected-small-fixes
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2025-06-02 20:50:45 -04:00 |
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d7cee3e71d
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remove undesired "generated" tag
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2025-05-31 02:31:25 -04:00 |
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129a3a83e5
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Merge branch 'develop' into fix-set-command
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2025-05-29 05:21:46 -04:00 |
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be59eb6a70
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fix up two more inconsistent definitions
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2025-05-28 21:38:14 -04:00 |
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8f07b44dce
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Merge branch 'cmake-adjustments' of github.com:akohlmey/lammps into cmake-adjustments
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2025-05-28 21:35:42 -04:00 |
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3552847957
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consistent use of definitions to avoid CMake adding spurious '-D' prefixes
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2025-05-28 21:35:33 -04:00 |
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1ddc64b885
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eliminate warning (doesn't change results since we don't compute pair forces)
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2025-05-28 16:47:55 -04:00 |
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b92414349d
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update expand_args() unit tester with new error message
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2025-05-20 21:49:28 -04:00 |
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271bdc1af7
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alternate way to specify defines for MPI tests
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2025-05-20 13:56:36 -04:00 |
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380c878e5f
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Merge remote-tracking branch 'github/develop' into cmake-adjustments
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2025-05-19 22:15:51 -04:00 |
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09b174d129
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turn off C++ support
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2025-05-19 21:15:00 -04:00 |
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031fab210f
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update unittest for change in compute pair/local
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2025-05-15 23:28:46 -04:00 |
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fdd91e597e
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add a few more tests for extracted global properties
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2025-05-13 02:44:05 -04:00 |
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75907ccf91
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add support to extract eflag/vflag_atom/global as global properties
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2025-05-13 02:32:27 -04:00 |
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7ec7745640
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make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
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2025-05-05 05:21:18 -04:00 |
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f9a55c0f49
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update reference data in test which was updated in KIM database
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2025-04-29 08:40:47 -04:00 |
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f8bf6d1ad6
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correct a few more issues with unit tests
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2025-04-26 02:42:09 -04:00 |
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161776b2c7
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recover AtomStyle and SetProperty unit tests
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2025-04-26 02:14:10 -04:00 |
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706aa19710
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Use type/ratio instead of type/fraction to select charged types
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2025-04-25 20:05:09 -04:00 |
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3c5e85a7c0
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Merge pull request #4550 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-04-25 13:46:59 -04:00 |
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73fe2f7915
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Update extract(), document, and test
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2025-04-22 11:28:17 -04:00 |
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25307b049c
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Update and rename mol-pair-lj_improved_cut.yaml to mol-pair-lj_pirani.yaml
New name
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2025-04-22 14:55:38 +02:00 |
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71da769b11
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add force style test
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2025-04-18 00:35:01 -04:00 |
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9a08f7b23b
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add test for indented output
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2025-04-17 16:26:03 -04:00 |
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7ca493917a
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Merge pull request #4542 from akohlmey/add-json-lib
Integrate header-only JSON library
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2025-04-17 13:56:16 -04:00 |
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a7760e82e1
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Merge pull request #4536 from akohlmey/remove-cmake-tune-flags
Remove CMAKE_TUNE_FLAGS
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2025-04-17 11:02:04 -04:00 |
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27d8e103eb
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move json.hpp class to thirdparty folder and add wrapper for use with LAMMPS
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2025-04-16 15:54:59 -04:00 |
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4553108035
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add minimal unit test for JSON class
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2025-04-15 22:11:44 -04:00 |
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994b7b4937
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Merge pull request #4540 from evoyiatzis/fix-adapt-dihedral
extend fix adapt to treat dihedrals
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2025-04-13 05:39:58 -04:00 |
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af718e8162
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remove one more use to CMAKE_TUNE_FLAGS
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2025-04-07 22:50:38 -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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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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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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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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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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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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e0847f2195
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fix memory leak in test
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2025-04-05 00:26:20 -04:00 |
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d1dd05bf4e
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update unit test for quadratic dihedral
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2025-04-04 17:19:54 +02:00 |
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ccd6eeb8af
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unit test
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2025-04-04 16:53:57 +02:00 |
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8df9f3404b
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Merge pull request #4467 from evoyiatzis/patch-2
extend fix adapt to treat improper angles
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2025-04-02 12:18:40 -04:00 |
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