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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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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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ebf81c0363
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add tests for dreiding h-bond potentials
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2025-02-01 02:01:48 -05:00 |
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29891e06c0
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correct dependency for efield/lepton tests
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2025-01-29 20:52:34 -05:00 |
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f10d1a30fc
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increase epsilon for passing tests on Linux ARM64
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2025-01-21 01:45:49 -05:00 |
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fbc66f75ac
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adjust epsilon (again) for macOS on ARM
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2025-01-14 20:48:43 -05:00 |
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89370efe39
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Merge branch 'develop' into develop
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2025-01-14 19:12:14 -05:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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742c869534
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Merge branch 'develop' into gsalkuin/develop
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2025-01-13 16:08:18 -05:00 |
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5490336543
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added a unit test
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2025-01-10 14:06:00 +08:00 |
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5e16a21d9e
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lower epsilon one more time
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2024-12-17 13:53:35 -05:00 |
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1e0a3f4601
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lower epsilon for macOS
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2024-12-17 12:15:38 -05:00 |
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3aeb64de89
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rename pair style and fully integrate into build and manual
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2024-12-11 15:33:39 -05:00 |
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335069f1ca
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implemented d3 pair style
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2024-12-10 17:25:39 +01:00 |
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4dd1448dd0
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support providing spring constant as equal or atom style variable
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2024-11-15 14:12:19 -05:00 |
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70f41341c9
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add unit test for qtpie/reaxff
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2024-11-15 13:26:34 -05:00 |
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2bcd6d1f73
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Name change, add example
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2024-11-12 11:40:07 -05:00 |
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3acb0243a7
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Merge branch 'lammps:develop' into develop
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2024-11-12 11:08:21 -05:00 |
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1ec7ba547d
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-22 14:47:19 -04:00 |
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59bbc5bcc1
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Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
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2024-10-14 19:25:29 -04:00 |
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