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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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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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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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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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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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3a10888a6d
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merge electrode changes
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2023-08-04 17:03:44 +10:00 |
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cf51c94be0
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update unit test for presence of Pair::extract() function in pair style kim
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2023-05-15 02:02:36 -04:00 |
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70f1d17495
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implement lj/expand/sphere
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2023-04-07 18:33:06 -04:00 |
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6b2896db75
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update
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2023-04-07 18:19:18 -04:00 |
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e82fd31bd4
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rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
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2023-04-06 08:18:56 -04:00 |
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3d652af44d
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add unit tests for lj/sphere and lepton/sphere
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2023-03-30 14:44:14 -04:00 |
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aca8bc4ea9
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Merge branch 'develop' into pair_style_tutorial
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2023-03-17 05:42:08 -04:00 |
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224b1369a1
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Merge pull request #3685 from akohlmey/more-tip4p-support
Add TIP4P versions for compute dipole, compute dipole/chunk and fix efield
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2023-03-16 17:59:58 -04:00 |
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32c695a7d4
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tag all TIP4P related pair style tests as unstable
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2023-03-15 12:17:57 -04:00 |
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a8c1359c54
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make energy handling consistent for variable field
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2023-03-11 18:56:29 -05:00 |
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251fac2c60
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add unit tests for fix efield/tip4p
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2023-03-11 18:43:46 -05:00 |
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416df96c1b
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add extract support for TIP4P parameters to cutoff versions
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2023-03-11 18:12:09 -05:00 |
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4220944ace
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cosmetic
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2023-03-08 00:25:08 -05:00 |
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fc8a048662
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add unit test
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2023-03-07 21:22:57 -05:00 |
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2f0aff7b78
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Merge remote-tracking branch 'github/develop' into pair_style_tutorial
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2023-03-02 10:34:31 -05:00 |
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11172c1949
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make biga0 and r0 accessible via Pair::extract() and add pair style to table in fix adapt
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2023-02-28 21:50:44 -05:00 |
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c8f3f4b173
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add born/gauss pair style (for modeling liquid mercury)
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2023-02-27 01:58:36 -05:00 |
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6b9911dd74
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update unit test for correct fix wall/morse
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2023-02-23 15:28:21 -05:00 |
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34430c1047
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add unit tests for fix wall/lepton and fix wall/table
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2023-02-23 00:57:41 -05:00 |
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4d5d04aba3
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cosmetic
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2023-02-10 05:09:22 -05:00 |
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7fa298f2ef
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consistently support special_bonds settings in pair style gauss
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2023-02-10 04:47:19 -05:00 |
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dade985558
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skip tests for lepton pair styles with INTEL package
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2023-01-31 23:17:50 -05:00 |
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7160594902
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Warning for mobile electrode atoms
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2023-01-31 07:39:31 +00:00 |
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