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0d6abcb86a
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unit test for extract() in bond-mm3.yaml
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2024-09-22 15:31:01 +02:00 |
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11838801d6
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add extract() function to angle style cosine/squared
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2024-09-19 07:21:15 -04:00 |
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6f10648d5f
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update unit test
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2024-09-19 05:03:37 -04:00 |
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47bb1a8748
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update unit test
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2024-09-16 21:04:22 -04:00 |
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44d86c378b
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relax epsilon or mark unstable based on test results on non-x86 architectures
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2024-09-16 00:34:28 -04:00 |
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ac5d2d560d
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remove redundant code
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2024-09-10 21:49:21 -04:00 |
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55fc12a5d1
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add force style test
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2024-09-10 21:31:27 -04:00 |
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ee602a7daa
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Merge branch 'lammps:develop' into alphataubio-kokkos-fixes
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2024-09-04 21:05:58 -04:00 |
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8111697882
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relax epsilong to accommodate MSVC++
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2024-08-13 01:08:57 -04:00 |
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4ee6910d98
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add tests for 2NN MEAM potentials
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2024-08-12 23:48:06 -04:00 |
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056e3c0853
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comply with @akohlmey's request
- revert my DBL_EPSILON change to EXPECT_FP_LE_WITH_EPS macro
- round the reference data for global_vector() to zeros for 2 unit tests to pass
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2024-08-06 02:12:52 -04:00 |
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1166531594
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add 4 units tests for fix wall/region/kk
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2024-08-06 01:24:21 -04:00 |
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093490afad
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Update fix-timestep-nph_sphere.yaml
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2024-08-04 23:21:29 -04:00 |
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b83521b22e
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regenerated unit tests with run_torque
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2024-08-04 23:15:33 -04:00 |
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90cdb023dd
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added dipole support to kokkos version, plus 2 unit tests
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2024-08-04 22:57:05 -04:00 |
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d1804fc776
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Merge branch 'alphataubio-kokkos-bio' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-bio
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2024-08-04 17:38:21 -04:00 |
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84afef94f6
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added "fix_modify test virial yes" and regenerated yaml files
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2024-08-04 01:52:15 -04:00 |
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62a2486d95
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virial bugfix
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2024-08-02 23:59:03 -04:00 |
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2ef1e9936f
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partial bugfix (kokkos_omp test passes, fix_modify test virial yes still crashes)
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2024-08-02 11:59:57 -04:00 |
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99a2bd799e
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Merge branch 'develop' into kokkos-unit-testing
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2024-08-01 16:23:35 -04:00 |
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d0b023e6b5
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Merge branch 'lammps:develop' into alphataubio-kokkos-bio
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2024-08-01 16:18:15 -04:00 |
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fbf1451a2f
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add more crossterms to cmap unit test
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2024-08-01 01:28:57 -04:00 |
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3da8e9a9a5
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add cmap unit test
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2024-07-31 12:59:24 -04:00 |
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4a972c4311
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fix recenter/kk works with coords, init, null plus 3 tests
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2024-07-30 04:28:40 -04:00 |
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53ae731e09
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first draft fix recenter/kk and unit test
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2024-07-30 03:30:38 -04:00 |
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a00b396159
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re-enabled unit test
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2024-07-29 15:12:16 -04:00 |
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45795acdbf
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import bugfix for dihedral style charmmfsw from PR #4190. Test passes.
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2024-07-28 03:28:59 -04:00 |
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8751d07375
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fix bug in dihedral_charmmfsw_kokkos and update tests
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2024-07-27 23:38:03 -04:00 |
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517fadd167
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skip kokkos_omp tests for now since they are failing
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2024-07-27 21:11:21 -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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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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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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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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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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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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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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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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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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