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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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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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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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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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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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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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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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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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52312fcd1d
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test for extract() in improper class
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2025-02-14 06:22:29 +00:00 |
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ed9b22cb0e
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rename k and chi in improper-distance.yaml
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2025-02-11 16:03:42 +02:00 |
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fb6a1ad603
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rename kw to k in improper-inversion_harmonic.yaml
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2025-02-11 15:58:47 +02:00 |
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c66ca60f65
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rename kw to k in improper-umbrella.yaml
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2025-02-11 15:53:14 +02:00 |
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c9b4689167
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rename sign and multiplicity in improper-cvff.yaml
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2025-02-11 15:48:50 +02:00 |
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11b95655f8
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rename k0 to k in improper-class2.yaml
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2025-02-11 15:42:30 +02:00 |
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dc83bd3084
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rename chi to theta0 in improper-ring.yaml
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2025-02-10 20:18:13 +02:00 |
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2b46abc31c
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change chi to d0 in improper-distharm.yaml
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2025-02-10 19:15:58 +02:00 |
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8dfb967acc
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change chi to chi0 in improper-cossq.yaml
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2025-02-10 18:42:07 +02:00 |
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6abdedc75b
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change chi to chi0 in improper-harmonic.yaml
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2025-02-10 18:34:15 +02:00 |
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49b5e89258
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Update unit test in improper-fourier.yaml
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2025-02-08 19:06:08 +02:00 |
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d384de354a
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Update unit test in improper-class2.yaml
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2025-02-07 09:31:28 +02:00 |
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2440564bef
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Update unit test in improper-cossq.yaml
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2025-02-06 21:23:36 +02:00 |
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ced5fd3240
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Update unit test in improper-umbrella.yaml
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2025-02-06 21:22:05 +02:00 |
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c918c7b547
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Update unit test in improper-inversion_harmonic.yaml
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2025-02-06 21:20:41 +02:00 |
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f9b7013af3
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Update unit test in improper-sqdistharm.yaml
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2025-02-06 21:18:53 +02:00 |
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33f5057488
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Update unit test in improper-distance.yaml
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2025-02-06 21:17:27 +02:00 |
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22898fc8fc
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Update unit test in improper-distharm.yaml
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2025-02-06 21:16:33 +02:00 |
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72d2b70125
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Update unit test in improper-ring.yaml
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2025-02-06 21:15:28 +02:00 |
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61f4012300
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Update unit test in improper-harmonic.yaml
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2025-02-06 21:14:46 +02:00 |
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24f40c7db4
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Update unit test in improper-cvff.yaml
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2025-02-06 21:13:38 +02:00 |
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3fb8857be5
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relax epsilon for tests on ARM64
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2025-02-03 22:19:12 -05:00 |
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