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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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18171af1ea
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add a unit test for MS-MEAM
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2023-01-26 15:28:34 -05:00 |
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8d42212f38
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remove bogus tags
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2023-01-12 05:33:51 -05:00 |
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f3b14bc39c
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Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2023-01-09 16:25:24 -05:00 |
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52b84c9776
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use_qscaled must be initialized in the constructor
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2023-01-08 14:07:46 -05:00 |
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6c914a7e37
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add support for a custom zbl() function to lepton pair styles
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2023-01-08 01:26:41 -05:00 |
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6a8df032b6
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Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
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2023-01-06 21:55:10 -05:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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f6d8df5706
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add unit tests for lepton/coul
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2023-01-06 13:07:55 -05:00 |
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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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84b8f3caa0
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remove bogus "extract" data from angle style amoeba test
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2023-01-05 23:43:19 -05:00 |
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66fff95455
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add unit tests for fix deform and fix nvt with options
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2023-01-05 23:01:52 -05:00 |
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2ee523bcfd
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update unit tests for bugfix in dihedral style table
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2023-01-05 23:01:45 -05:00 |
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6a20e35edf
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update unit test inputs
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2023-01-03 17:23:40 -05:00 |
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b25eeb3b26
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add unit tests for fix nvt/sllod
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2023-01-01 12:56:44 -05:00 |
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307829ad10
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add unit test for dihedral style lepton
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2022-12-27 14:40:43 -05:00 |
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9355b79b47
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update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
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2022-12-25 19:23:22 -05:00 |
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be01ec2e07
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document variable substitution
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2022-12-24 05:53:18 -05:00 |
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67f0c48781
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add angle styles lepton and lepton/omp
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2022-12-23 15:34:01 -05:00 |
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f79d49ae64
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Merge branch 'develop' into dpd-exclusions
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2022-12-22 16:33:36 -05:00 |
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a5ecef708f
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correctly compute offsets. update unit test files.
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2022-12-22 09:59:55 -05:00 |
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5da8242690
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add bond style lepton
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2022-12-22 02:13:51 -05:00 |
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c64066eb21
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simplify processing of expressions
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2022-12-21 21:16:59 -05:00 |
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969ac57256
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make expression string compact and easier restartable by removing quotes and whitespace
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2022-12-21 21:16:23 -05:00 |
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2cf1793a93
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add unit test for pair style lepton
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2022-12-21 18:29:11 -05:00 |
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fa8e3256eb
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add unit tests for dpd/ext pair styles
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2022-12-18 16:40:56 -05:00 |
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aa31f85535
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partial implementation for a fix to correctly apply exclusions with dpd pair styles
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2022-12-18 11:38:07 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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bf129ce61a
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add unit tests for dpd/ext pair styles
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2022-12-17 15:43:34 -05:00 |
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08129bfc00
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Merge branch 'develop' into collected-small-changes
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2022-12-05 12:40:28 -05:00 |
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