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83297a1071
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extend force style testers for bonded interactions to check KOKKOS/OpenMP
selectively imported from PR #4190 by @alphataubio
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2024-07-27 21:06:52 -04:00 |
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a5d0efcd5b
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make test environment consistent across all force tests
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2024-07-27 20:42:42 -04:00 |
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16fabe83ae
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Merge branch 'develop' into kokkos-unit-testing
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2024-07-27 03:27:35 -04:00 |
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590c7dcf8f
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Merge branch 'lammps:develop' into spica-kk
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2024-07-25 13:54:44 -04:00 |
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da2bd44b73
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modernize and reformat with clang-tidy and clang-format
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2024-07-04 11:17:54 -04:00 |
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e3fb1f24bd
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Merge branch 'develop' into collected-small-changes
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2024-06-25 19:41:45 -04:00 |
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03695ac9b1
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remove temporary files
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2024-06-25 19:39:48 -04:00 |
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01a85639f9
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Merge branch 'develop' into kokkospod
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2024-06-23 03:56:39 -04:00 |
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5207b93fd8
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small update for consistency
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2024-06-22 20:33:44 -04:00 |
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7e7f3c08f4
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make check more specific but accelerator compatible
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2024-06-22 20:29:26 -04:00 |
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e6042c7db2
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Merge branch 'develop' into spica-kk
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2024-06-22 20:27:00 -04:00 |
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fb529bb9e8
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trigger calling Fix::reset_dt() which may cause segfaults with respa
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2024-06-22 20:04:40 -04:00 |
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9dc85dec54
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apply clang-format
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2024-06-22 20:04:09 -04:00 |
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5693c8ac33
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modernize fix instance lookup
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2024-06-22 20:03:14 -04:00 |
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778d11c79e
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-06-19 14:46:04 -04:00 |
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629a9cbe3d
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Merge pull request #4188 from Eddy-Barraud/dpd_charged
add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
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2024-06-19 13:50:46 -04:00 |
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ef902b03f9
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Merge branch 'develop' into collected-small-changes
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2024-06-19 12:02:56 -04:00 |
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4e0bf6137d
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Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
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2024-06-19 11:43:32 -04:00 |
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0aff26705c
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correct force style input
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2024-06-19 10:40:19 -04:00 |
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83a024b26b
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add force style test
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2024-06-18 21:41:34 -04:00 |
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241d36b14e
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skip kokkos_omp test for dihedral_style_charmmfsw
pair_style lj/charmmfsw/coul/charmmfsh is not available in kokkos so the kokkos unit test for dihedral_style charmmfsw fails.
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2024-06-14 14:48:57 -04:00 |
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1c4b2d460b
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remove respa from kokkos_omp tests
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2024-06-14 14:47:56 -04:00 |
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360d59fc88
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Create dihedral-charmmfsw-kokkos.yaml
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2024-06-13 12:32:09 -04:00 |
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424fb7ce06
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Revert "Update dihedral-charmmfsw.yaml"
This reverts commit 1eb8afcba4.
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2024-06-13 12:28:49 -04:00 |
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af9d97ea07
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Revert "added dihedral charmfsw kokkos test"
This reverts commit 95af3cdab2.
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2024-06-13 12:27:56 -04:00 |
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95af3cdab2
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added dihedral charmfsw kokkos test
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2024-06-13 12:27:08 -04:00 |
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f442cb4f65
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add unit tests for pair style hybrid/molecular
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2024-06-09 11:44:35 -04:00 |
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ca8eb4fb68
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update angle spica test
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2024-06-08 21:57:24 -04:00 |
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42b4ff4cc5
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revert to develop test_angle_style, kokkos_omp test is in kokkos-unit-testing branch
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2024-06-08 21:31:31 -04:00 |
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bdf243e36a
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more kokkos tests
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2024-06-07 19:41:58 -04:00 |
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1eb8afcba4
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Update dihedral-charmmfsw.yaml
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2024-06-07 16:25:52 -04:00 |
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0f4065f6cd
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Update test_improper_style.cpp
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2024-06-07 15:41:14 -04:00 |
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c4b1704bd3
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added kokkos_omp tests
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2024-06-07 11:13:41 -04:00 |
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203194c7fb
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Merge branch 'lammps:develop' into spica-kk
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2024-06-06 14:13:32 -04:00 |
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44e13d97c6
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removed more whitespace
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2024-06-05 19:55:38 -04:00 |
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f2db99193e
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removed whitespaces
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2024-06-05 19:31:12 -04:00 |
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43d94985fa
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angle-spica.yaml using in.spica and data.spica
in.spica and data.spica based on in.fourmol and data.fourmol with pair style lj_spica instead of pair style zero
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2024-06-05 19:13:16 -04:00 |
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d1978dd136
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support writing data files with PairIJ sections for all generic testers
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2024-06-04 21:57:18 -04:00 |
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261f0e0bb4
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Update test_angle_style.cpp
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2024-06-04 21:29:44 -04:00 |
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42a3c754ec
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fixes
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2024-06-04 21:26:58 -04:00 |
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657befa959
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second version angle_spica_kokkos and added kokkos_omp test to test_angle_style
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2024-06-04 20:24:33 -04:00 |
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2fbfa623cd
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fix fdotr and update the force-styles unittest
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2024-05-22 23:56:16 -04:00 |
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42a4e63061
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Merge branch 'lammps:develop' into ml-uf3
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2024-04-17 16:45:33 -04:00 |
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f6c8bd1178
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Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file
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2024-04-15 10:51:39 -04:00 |
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01b1d047a2
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Merge branch 'lammps:develop' into ml-uf3
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2024-04-13 18:56:07 -04:00 |
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5af3626cf7
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adjust test coeffs to be numerically stable
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2024-04-13 11:43:30 -04:00 |
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17d04ce41a
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Merge remote-tracking branch 'github/develop' into restricted-angle
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2024-04-13 02:45:53 -04:00 |
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b36f49c34c
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adjust epsilon for arm64 platform
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2024-04-10 18:05:21 -04:00 |
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a2ee2d57be
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add OPENMP version and apply clang-format
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2024-04-09 07:55:26 -04:00 |
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67faeb0130
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correct sign for repulsive term
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2024-04-09 07:45:44 -04:00 |
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