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8a7572fd5a
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Merge pull request #4181 from gplummer317/ctip
Charge Transfer Interatomic Potential (CTIP) pair style and qeq fix
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2024-10-02 19:26:09 -04:00 |
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b12aeb79b0
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Merge branch 'develop' into collected-small-changes
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2024-09-30 22:10:14 -04:00 |
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7276d5301b
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update unit test for change in MS-MEAM
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2024-09-27 14:18:18 -04:00 |
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e29e943ae6
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apply clang-format
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2024-09-25 18:48:47 -04:00 |
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725f6db5c1
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skip no longer needed
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2024-09-25 17:58:34 -04:00 |
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e17e6e7a9d
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restore dihedral test
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2024-09-25 17:58:22 -04:00 |
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fee06d0d12
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Merge branch 'develop' into kokkos-unit-testing
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2024-09-25 17:52:59 -04:00 |
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149e92d1b9
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Merge branch 'develop' into kokkos-unit-testing
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2024-09-25 17:25:38 -04:00 |
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b9600c5a67
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-09-23 14:50:45 -04:00 |
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6f6e365682
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unit test for extract() in angle-cosine_periodic.yaml
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2024-09-22 20:24:26 +02:00 |
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11aa128951
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unit test for extract() in angle-fourier_simple.yaml
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2024-09-22 20:23:32 +02:00 |
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950bcba592
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unit test for extract() in angle-fourier.yaml
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2024-09-22 20:22:43 +02:00 |
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8355d3796a
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unit test for extract() in angle-cosine_squared_restricted.yaml
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2024-09-22 20:09:37 +02:00 |
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662ea3a191
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unit test for extract() in angle-quartic.yaml
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2024-09-22 20:08:52 +02:00 |
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517b4f4342
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unit test for extract() in angle-dipole.yaml
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2024-09-22 20:06:17 +02:00 |
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d6d63b87d1
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unit test for extract() in angle-class2.yaml
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2024-09-22 20:05:32 +02:00 |
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1287977bee
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unit test for extract() in angle-spica.yaml
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2024-09-22 20:04:32 +02:00 |
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cd4bada16f
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unit test for extract() in angle-charmm.yaml
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2024-09-22 20:03:33 +02:00 |
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25c9f5a6ff
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unit test for extract() in angle-mm3.yaml
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2024-09-22 20:01:52 +02:00 |
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96d99e3dd6
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unit test for extract() in bond-fene_expand.yaml
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2024-09-22 15:33:46 +02:00 |
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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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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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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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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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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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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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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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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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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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