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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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575c1014d4
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bugfix in lammps-open.py unit test
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2024-09-17 22:13:07 -06:00 |
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3effab8024
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Merge branch 'lammps:develop' into develop
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2024-09-17 13:47:55 -04:00 |
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e1f36275f1
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Update fix-timestep-epot_lepton.yaml
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2024-09-17 10:49:44 -04:00 |
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995ccd494e
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Update fix-timestep-epot_lepton_region.yaml
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2024-09-17 10:46:17 -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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804aa4ee85
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improve error message
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2024-09-16 20:38:50 -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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1318e3590e
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Merge branch 'develop' into group-bitmap-accessor
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2024-09-06 17:10:27 -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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78597a9c39
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add fortran module tests for extracting atom properties with array dimensions
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2024-08-31 12:16:27 -04:00 |
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84fa26ee2c
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update test checking tool
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2024-08-31 11:13:53 -04:00 |
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2c05378815
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expand python module unit tests for extract_atom()
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2024-08-31 07:04:59 -04:00 |
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9a295d73b6
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Merge branch 'develop' into group-bitmap-accessor
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2024-08-31 00:07:46 -04:00 |
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9d9e591b54
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first try at implementing lammps_extract_atom_size()
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2024-08-30 22:50:42 -04:00 |
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f3f69da328
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expand tests on properties including custom properties
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2024-08-30 10:29:41 -04:00 |
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67bba08b3d
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add unit tests for extracting lattice spacings
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2024-08-25 00:41:58 -04:00 |
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42dec6fe6e
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modernize and remove dead code
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2024-08-22 21:03:29 -04:00 |
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3ea74b1725
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update atom_style template test for added charge
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2024-08-21 16:20:17 -04:00 |
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19d6227220
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plug memory leaks in testers
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2024-08-20 09:19:58 -04:00 |
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02752ddf6a
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don't leak memory when throwing an exception
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2024-08-20 01:15:53 -04:00 |
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2cda355a92
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restore to original for windows
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2024-08-19 04:45:32 -04:00 |
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75663ab14b
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windows hack
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2024-08-19 01:21:00 -04:00 |
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ca937372f4
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fix typo
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2024-08-19 00:34:52 -04:00 |
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67e0af8a1b
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find LAMMPS python module for force style tests
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2024-08-19 00:31:24 -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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69294ef343
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add "verbose" option for debugging which will divert libcurl logging to the screen
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2024-08-07 13:08:35 -04:00 |
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c8ba358f67
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more debugging github runner for macos
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2024-08-07 12:20:35 -04:00 |
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a8bb296a17
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switch to verbose mode to debug GitHub runner.
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2024-08-07 11:15:13 -04:00 |
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937c17f3b8
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add tests for geturl command
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2024-08-07 10:27:48 -04:00 |
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ce4e01fb78
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author information only in cpp, kokkos version needs protected instead of private variables
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2024-08-07 00:12:11 -04:00 |
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3c524871f7
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Revert "remove include/using/enum's no longer needed"
This reverts commit 83ce042a86.
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2024-08-06 11:26:02 -04:00 |
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83ce042a86
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remove include/using/enum's no longer needed
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2024-08-06 11:25:47 -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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af203f7fc7
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added run_torque and EXPECT_TORQUES
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2024-08-04 22:40:36 -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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0e9a419593
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updated find_fix to get_fix_by_id for kokkos_omp test
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2024-08-04 01:53:08 -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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755fdc5986
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fix false negative floating point test
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2024-08-04 00:07:01 -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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0367f3ed07
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avoid memory leaks from extracting scalar data from fixes
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2024-08-02 18:17:01 -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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24fc761396
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remove nodiscard warning
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2024-08-01 19:55:54 -04:00 |
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