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b24d01fae6
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remove broken links in the manual from removing packages
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2022-04-08 17:27:01 -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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6ef7d19fc0
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Added a test for bgrid/local
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2022-04-08 15:05:17 -06:00 |
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3039d10742
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new key files for water box example
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2022-04-08 15:00:54 -06:00 |
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ef7c6a580e
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simplify
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2022-04-08 16:51:52 -04:00 |
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2c509d96a6
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we are not compatible with those old versions for the MDI library
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2022-04-08 16:43:41 -04:00 |
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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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b73437aa63
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Merge pull request #3208 from arghdos/develop
Fix for building GPU backend on ROCm 5.1+
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2022-04-08 07:19:27 -04:00 |
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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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bd4d92c76d
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entry for mdi sub-dir in Examples.rst
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2022-04-07 16:02:45 -06:00 |
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77565add6e
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Add C++14 to Makefile build system
Change-Id: I24f72b4aaca93a49877775c3d181507c83cd7f82
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2022-04-07 17:54:20 -04:00 |
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ab0e5d5568
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Fix for building GPU backend on ROCm 5.0+
Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
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2022-04-07 17:48:03 -04:00 |
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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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f40180f7fb
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lib README edit
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2022-04-07 15:15:50 -06:00 |
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adef9b7747
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add log files to examples/mdi
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2022-04-07 15:13:29 -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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0b6aa59621
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updated doc pages
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2022-04-07 14:42:58 -06:00 |
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e2f25a96e1
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spelling
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2022-04-07 14:50:33 -04:00 |
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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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9b969648d5
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add kimplugin source and CMake based build support
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2022-04-07 12:51:06 -04:00 |
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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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f5add95083
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fix syntax error
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2022-04-07 06:08:54 -04:00 |
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8a6e6fe523
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make dump style yaml test dependent on it being available
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2022-04-07 05:59:31 -04:00 |
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3970942028
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add test for yaml dump style
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2022-04-07 02:44:17 -04:00 |
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0e8e1171c6
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:07:05 -04:00 |
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59fa0be35f
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update for recent changes in thermo output
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2022-04-07 02:06:55 -04:00 |
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98b908387f
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:05:47 -04:00 |
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601bdadf44
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update for recent changes in thermo output
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2022-04-07 02:05:05 -04:00 |
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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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58ecf03e5d
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correct yaml import
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2022-04-07 00:37:18 -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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e944ecd1c2
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correct docs
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2022-04-06 19:10:16 -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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b1e92c9ec6
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update YAML reading python example to read faster using libyaml.
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2022-04-06 17:38:25 -04:00 |
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