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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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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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5933eca83f
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Merge pull request #4515 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2025-04-01 21:16:16 -04:00 |
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b0ca9ed0d4
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enable lj/cubic for fix adapt
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2025-04-01 16:19:37 +02:00 |
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db8dae3300
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enable lj/gromacs for fix adapt
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2025-04-01 15:36:44 +02:00 |
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c99ae613de
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enable lj96 for fix adapt
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2025-04-01 11:34:11 +02:00 |
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2ea5cf1206
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-25 14:16:04 -04:00 |
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9e241df062
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Merge pull request #4182 from akohlmey/group-bitmap-accessor
Refactor code to use group bitmap accessor
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2025-03-25 14:12:27 -04:00 |
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824b1b0b66
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relax epsilon to pass tests on macos-arm64
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2025-03-23 16:36:16 -04:00 |
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7d6c19f51b
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adjust for macos_arm64 arch
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2025-03-17 18:12:33 -04:00 |
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2c3824bdd0
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update remaining places that used to support -DLAMMPS_SMALLSMALL
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2025-03-15 02:11:50 -04:00 |
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81ab0b7504
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Merge pull request #4456 from akohlmey/add-error-explanations
Add short explanations and URL to them for common errors and warnings
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2025-03-14 20:18:34 -04:00 |
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7374d38b44
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Update mol-pair-yukawa.yaml
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2025-03-14 09:27:32 +01:00 |
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0f10741f71
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update tests for variable commands
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2025-03-13 04:38:58 -04:00 |
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b3e75a6f84
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adjust BondStyle:class2 epsilon for aarch64 and ppc64le builds
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2025-02-24 12:09:51 -07:00 |
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b77c3bf8c7
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make compatible with more strict consteval format requirements of C++20
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2025-02-21 21:54:28 -05:00 |
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1e078665f6
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fix bug in angle style cosine/delta
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2025-02-21 16:18:56 -05:00 |
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c83ae0365e
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fix typo ncite in test_improper_style.cpp
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2025-02-14 09:09:10 +02:00 |
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2a35452c13
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fix typo and add new line
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2025-02-14 06:40:01 +00:00 |
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