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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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0021042dab
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add test
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2024-04-09 00:57:26 -04:00 |
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a51174f6c3
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update unit test reference data for rigid fixes
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2024-04-04 21:30:42 -04:00 |
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21745538a7
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Revert "change ordering of eigenvalues in jacobi3() function. update tests."
This reverts commit c4eadd3a59.
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2024-04-02 23:02:04 -04:00 |
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1ef7b8132c
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Updated A_A.uf3 to Nb_Nb.uf3 and A_A_A.uf3 to Nb_Nb_Nb.uf3
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2024-04-02 13:16:00 -04:00 |
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428e22666d
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add unit test inputs for new styles
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2024-03-29 21:15:25 -04:00 |
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a6e5c8b981
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update more files and docs for .uf3 potential file extension
also remove redundant files
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2024-03-28 17:32:07 -04:00 |
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f8d8ed0946
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use correct character class escapes
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2024-03-27 17:52:13 -04:00 |
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c4eadd3a59
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change ordering of eigenvalues in jacobi3() function. update tests.
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2024-03-26 01:52:07 -04:00 |
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5c536c8290
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Added ml-uf3 unittest
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2024-03-25 12:11:05 -04:00 |
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c7b622699d
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regenerate test reference data
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2024-03-04 09:46:34 -05:00 |
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3f91ee142b
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Merge branch 'develop' into electrode
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2024-03-04 09:31:07 -05:00 |
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0d37dddc9e
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restore correct formatting to meam_force.cpp and port changes to KOKKOS
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2024-02-28 17:19:52 -05:00 |
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a3f2c5b884
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no longer need to boost neighbor one in rebomos unit test
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2024-02-23 16:48:03 -05:00 |
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d6d9a91126
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add rebomos potential with examples and unit test
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2024-02-22 09:13:21 -05:00 |
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35215606e8
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Merge remote-tracking branch 'lammps/develop' into merge-develop
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2024-01-31 14:41:36 +01:00 |
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75c20aa5a5
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Merge branch 'develop' into test-fix-numdiff
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2024-01-26 23:21:44 -05:00 |
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90a79d9a4b
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change unit test to include expressions with constant force or potential
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2024-01-18 11:06:52 -05:00 |
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73194764e9
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add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
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2024-01-18 11:05:52 -05:00 |
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9587e92a3c
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increase numdiff fudge factor so that individual epsilons need to be changed less
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2024-01-13 10:33:13 -05:00 |
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f93032b903
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skip failing numdiff tests for now
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2024-01-13 04:26:08 -05:00 |
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0d64aa375d
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tweak epsilon to pass numdiff tests
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2024-01-13 04:05:34 -05:00 |
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c340accb0a
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skip numdiff tests for linear tables (for now?)
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2024-01-12 19:00:07 -05:00 |
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e51a44862c
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add fix numdiff test to check consistency between energy and force for bonded interactions
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2024-01-12 18:59:43 -05:00 |
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a6b0c349d8
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:45:10 -05:00 |
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2b04d23504
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:43:19 -05:00 |
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7a7492b757
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cosmetic
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2024-01-12 18:42:16 -05:00 |
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de066bcde0
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Merge remote-tracking branch 'lammps/develop' into electrode
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2023-12-21 14:13:16 +01:00 |
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94b62fa98b
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tweak epsilon
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2023-12-17 21:22:33 -05:00 |
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7ed8779d28
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tweak another epsilon for new GPU pair style
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2023-12-11 23:18:08 -05:00 |
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1651a7741a
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relax epsilon for coul/slater long test a little for GPU forces
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2023-12-11 18:51:09 -05:00 |
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ddd5cc1a73
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avoid segfault on command errors in force style unit tests and print error mesage instead
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2023-11-16 17:53:12 -05:00 |
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46768d0ff3
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Correctly build argv with nullptr at the end
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2023-11-08 09:18:58 -07:00 |
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3a10888a6d
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merge electrode changes
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2023-08-04 17:03:44 +10:00 |
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2305c4cb30
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Merge branch 'develop' into cmake-3.16
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2023-08-03 17:39:15 -04:00 |
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