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6685524fdb
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correctly apply environment variables
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2025-01-29 23:39:30 -05:00 |
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da1bbec0be
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set lmp pointer to NULL after delete to avoid using it or deleting it a second time
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2025-01-29 23:32:52 -05:00 |
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06bdb7b637
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refactor catching exceptions during LAMMPS initialization
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
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2025-01-29 23:09:48 -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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74af88bafd
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unit test for extract() in angle-amoeba.yaml
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2024-10-14 09:43:07 +02:00 |
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f8a8783044
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-12 20:09:59 -04:00 |
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1ac351c84e
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unit test for extract() in angle-cross.yaml
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2024-10-12 15:19:08 +02:00 |
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e3ab697dd2
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unit test for extract() in angle-gaussian.yaml
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2024-10-11 19:49:24 +02:00 |
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ae652b31da
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unit test for extract() in bond-gaussian.yaml
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2024-10-11 19:48:18 +02:00 |
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391f55b377
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unit test for extract() in bond-nonlinear.yaml
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2024-10-11 11:02:55 +02:00 |
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856fd9d977
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unit test for extract() in bond-morse.yaml
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2024-10-11 11:01:57 +02:00 |
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8bc89ef8a7
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unit test for extract() in bond-class2.yaml
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2024-10-11 10:59:29 +02:00 |
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c8241dcab6
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unit test for extract() in angle-class2_p6.yaml
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2024-10-11 10:58:32 +02:00 |
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56cc9d03bd
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skip tests that are unstable on GPU
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2024-10-10 06:11:32 -04:00 |
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badb3eae5f
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add tests with region sphere
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2024-10-09 18:06:24 -04:00 |
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e6c9353ccf
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add missing dependency
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2024-10-09 00:30:46 -04:00 |
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e5ba430f5f
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re-enable KokkosOpenMP test
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2024-10-07 20:07:09 -04:00 |
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e188b7d75f
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remove "tags: generated"
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2024-10-07 17:56:59 -04:00 |
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74ac224dd9
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Create fix-timestep-wall_region_sphere.yaml
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2024-10-07 17:05:08 -04:00 |
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a8157fc68e
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relax epsilon for kokkos_omp to pass
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2024-10-05 16:41:02 -04:00 |
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ca6e9abefa
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update a few more tests for IntelLLVM
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2024-10-05 03:37:33 -04:00 |
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e4dcdcd221
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skip KokkosOpenMP tests when Kokkos includes GPU support
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2024-10-05 03:05:04 -04:00 |
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cdd538e24e
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relax epsilon for IntelLLVM compiler
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2024-10-05 02:41:03 -04:00 |
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130548156d
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Merge branch 'develop' of github.com:lammps/lammps into alphataubio-kokkos-fixes
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2024-10-04 09:30:33 -06:00 |
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13ceebe82c
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fix recenter test skipped for respa
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2024-10-03 18:45:52 -04:00 |
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86fc79d2de
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Update fix-timestep-wall_lj93_const.yaml
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2024-10-03 18:20:09 -04:00 |
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6f068fc067
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Update fix-timestep-wall_region_harmonic.yaml
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2024-10-03 18:19:53 -04:00 |
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bf12caf37a
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Update fix-timestep-wall_region_lj126.yaml
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2024-10-03 18:18:02 -04:00 |
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c059961b8f
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Update fix-timestep-wall_region_lj1043.yaml
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2024-10-03 18:17:39 -04:00 |
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81db0a4a80
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Update fix-timestep-wall_region_morse.yaml
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2024-10-03 18:16:41 -04:00 |
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8a7572fd5a
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Merge pull request #4181 from gplummer317/ctip
Charge Transfer Interatomic Potential (CTIP) pair style and qeq fix
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2024-10-02 19:26:09 -04:00 |
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e61d9f08ee
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regenerate fix wall/region tests
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2024-10-01 13:00:59 -04:00 |
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8332d89a4a
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regenerate fix recenter tests
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2024-10-01 12:46:33 -04:00 |
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e32a2fa71a
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punt again
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2024-10-01 02:39:17 -04:00 |
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