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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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c4f5605518
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Merge pull request #4197 from rbberger/library_interface_update
library: add comm->procgrid to extract_global
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2024-06-19 12:04:07 -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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2a132dfe8f
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add tests for PyLammps to check new exports
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2024-06-18 21:13:33 -04:00 |
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19a8313578
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switch proc_grid to procgrid with backward compatibility for PyLammps
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2024-06-18 21:13:14 -04:00 |
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d2ea3b1ac5
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add some tests for new features
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2024-06-15 08:28:52 -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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f5253eb926
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Merge pull request #4174 from akohlmey/atom-map-library-interface
Add support for extracting a few more properties and the Atom::map() function to the library interface
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2024-06-04 13:23:31 -06:00 |
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8ea31bb5c8
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add some unit tests for python wrapper of lammps_map_atom()
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2024-05-25 05:59:25 -04:00 |
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3701d330c4
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add unit test for new library function and settings
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2024-05-24 23:03:53 -04:00 |
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371ec2036f
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support trailing brackets for sort() and rsort()
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2024-05-23 01:24:41 -04:00 |
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c95389d58c
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add unit tests for sort() and rsort() special function
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2024-05-22 23:57:13 -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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9e755cd0af
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Merge branch 'lammps:develop' into ml-uf3
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2024-05-13 15:10:58 -04:00 |
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400070d038
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catch command errors
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2024-04-22 21:28:56 -04:00 |
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f66ae5c285
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output verbose info
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2024-04-22 21:23:42 -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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27266e72c4
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Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
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2024-04-16 21:04:59 -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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dbb23b6006
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Merge branch 'develop' into pedone-potentials
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2024-04-10 18:02:31 -04:00 |
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