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5ff42d8993
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simplify
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2022-04-08 21:21:36 -04:00 |
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81933b7972
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silence compiler warnings
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2022-04-08 21:19:32 -04:00 |
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f3685fa8de
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fix bugs
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2022-04-08 21:18:55 -04:00 |
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375062d02c
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restore modern API usage
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2022-04-08 21:18:28 -04:00 |
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093667799d
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Merge branch 'develop' into mdi-expand
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2022-04-08 20:58:53 -04:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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fbc55937fe
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Merge pull request #3198 from bathmatt/pair-dpd
DPD-BASIC kokkosification
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2022-04-08 17:48:28 -04:00 |
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da6fb4c544
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Added epsilon shift to eliminate uneven tiebreaks
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2022-04-08 15:47:12 -06:00 |
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2111797ed8
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more force flips in torque2force
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2022-04-08 15:41:08 -06:00 |
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dff3bc5656
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Merge branch 'develop' into avoid-bigint-format-scanf
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2022-04-08 17:39:25 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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d0edc48a65
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update purge list with removed source files from MESSAGE package
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2022-04-08 17:26:16 -04:00 |
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f405c7acc9
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add deprecation handling removed commands and styles
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2022-04-08 17:25:56 -04:00 |
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2d2660487d
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flip signs for forces instead of gradients
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2022-04-08 15:23:17 -06:00 |
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07aecb3678
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whitespace fixes and apply clang-format
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2022-04-08 16:36:21 -04:00 |
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bfaa1e9ed0
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whitespace
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2022-04-08 16:28:57 -04:00 |
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a7ccb16aa8
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Merge pull request #3192 from davidfir3/fep_ta
New feature compute fep/ta
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2022-04-08 16:27:12 -04:00 |
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33798b99a4
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remove debug print statement
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2022-04-08 14:08:51 -06:00 |
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caa977e869
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Remove redundant calls
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2022-04-08 13:28:14 -06:00 |
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f8ec0365c6
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Fix a few more issues
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2022-04-08 12:52:26 -06:00 |
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d99b1258e3
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remove volatile to fix build error from Kokkos commit (5574130fb333ac1745a52d4a6383ac95c64bdc0f)
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2022-04-08 11:13:31 -05:00 |
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fe502c71d3
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moved contents of compute to mesolj function for future modularity
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2022-04-08 16:53:12 +01:00 |
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4efdfaa8f3
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simplify and make consistent, fix time based dump bug
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2022-04-08 07:05:30 -04:00 |
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8d04b0f9ac
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added torque correction from chain end
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2022-04-08 10:40:08 +01:00 |
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6f53663b63
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inline spline functions + weight for performance
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2022-04-08 10:17:30 +01:00 |
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e1ed62f8bb
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added end types to pair_style arguments to find segment - chain end interactions
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2022-04-08 10:12:38 +01:00 |
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cc2b888f1d
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reduced quadrature points for end interactions to 10
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2022-04-08 09:56:08 +01:00 |
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eb69bd20b1
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made rhomin a global macro
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2022-04-08 09:54:22 +01:00 |
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792ae5dae5
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remove src/MESSAGE package and supporting dirs and doc pages
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2022-04-07 15:44:48 -06:00 |
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40aa146624
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Prune unused code and fix virial issue
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2022-04-07 15:05:07 -06:00 |
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ddb6350fe8
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Remove unused var
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2022-04-07 10:53:38 -06:00 |
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2956aee8dc
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Small tweaks
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2022-04-07 10:45:50 -06:00 |
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4f67f586d0
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Fix memory issue and leftover debugging
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2022-04-07 10:02:58 -06:00 |
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fdf59e6a03
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more debugging for plugin library mode
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2022-04-07 09:26:43 -06:00 |
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082254455b
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improve confusing error messages
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2022-04-07 00:37:30 -04:00 |
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348ee5299e
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implement a dump style yaml
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2022-04-06 19:11:55 -04:00 |
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207b34ae12
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allow for pre-timestepping comm with engine, e.g. for force eval
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2022-04-06 16:38:58 -06:00 |
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4bd28cf920
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altering how plugin mode works
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2022-04-06 15:24:02 -06:00 |
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2b8b916cba
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delete unused enums
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2022-04-06 10:08:53 -04:00 |
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cd7f08a8e7
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support dump_modify for column headers in ADIOS dump styles
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2022-04-06 09:31:01 -04:00 |
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4ad8af629d
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whitespace
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2022-04-05 21:53:29 -04:00 |
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607ecf595b
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Add ScatterView
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2022-04-05 17:04:23 -06:00 |
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8744627059
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Tiny tweaks
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2022-04-05 16:04:43 -06:00 |
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efa7116b58
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Merge branch 'develop' of https://github.com/lammps/lammps into pair-dpd
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2022-04-05 15:48:36 -06:00 |
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65be564cd6
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Review akohlmey
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2022-04-05 15:35:04 +00:00 |
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22392d226a
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silence compiler warnings
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2022-04-04 21:11:09 -04:00 |
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a5139d7100
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make sure "NN" is initialized before it is used
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2022-04-04 21:03:15 -04:00 |
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46f88011bd
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input syntax include/exclude bug
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2022-04-04 17:01:10 -06:00 |
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c274146358
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whitespace
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2022-04-04 15:40:19 -04:00 |
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