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20c24b1f3b
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add tests for momentum fixes and nve/limit
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2020-08-19 15:08:46 -04:00 |
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b1fbee9bd0
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skip testing fix nve/limit for r-RESPA as it is not compatible by design
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2020-08-19 15:08:32 -04:00 |
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a0aca4cee4
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improve error message
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2020-08-19 15:08:04 -04:00 |
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b4ce4a0979
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must delete internal computes if they already exist (e.g. after a restart)
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2020-08-19 15:07:56 -04:00 |
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acd0a62de7
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add new fix style momentum/chunk
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2020-08-19 14:44:18 -04:00 |
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f7c6e8e6b1
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Eigen3 is now hosted at GitLab. The bitbucket repo is gone. Update URLs and MD5s
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2020-08-19 10:50:54 -04:00 |
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43f6fa4b29
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Merge pull request #2136 from rbberger/refactor-reading
Refactor value parsing code segments and add dump tests
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2020-08-18 16:18:33 -04:00 |
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d63f3d87eb
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Merge pull request #2292 from akohlmey/warning-no-mixing-data-file
Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficients
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2020-08-18 13:45:44 -04:00 |
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c7f8a6d154
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Add format line test to dump atom
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2020-08-18 13:15:28 -04:00 |
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216a016a08
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Add simple tests for dump cfg
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2020-08-18 12:37:16 -04:00 |
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0d38a1418e
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Merge branch 'master' into warning-no-mixing-data-file
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2020-08-18 12:24:01 -04:00 |
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dae2cb2668
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Merge pull request #2286 from weinbe2/fea-snap-ui-optim
Kokkos SNAP optimizations – Pre-computing Cayley-Klein parameters, symmetrized data layouts for host and device backends, reducing number of atomics
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2020-08-18 11:55:46 -04:00 |
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9c769fe90e
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Complete refactor of dump custom tests
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2020-08-18 11:53:10 -04:00 |
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6dfe2f3351
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Minor code cleanup
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2020-08-18 09:21:28 -06:00 |
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d6ea2e9e9b
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More refactoring
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2020-08-17 17:56:33 -04:00 |
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e75ba02701
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Merge remote-tracking branch 'origin/master' into refactor-reading
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2020-08-17 17:36:01 -04:00 |
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fa0aa7f8d2
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Merge pull request #2291 from ThFriedrich/master
fix typos and indentations
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2020-08-17 12:11:38 -04:00 |
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23be41a1d3
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fix typos and indentations
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2020-08-16 04:43:07 +02:00 |
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365d8f57f1
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Refactor dump atom tests
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2020-08-14 15:41:24 -04:00 |
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1b60f876e0
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Some refactoring of tests
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2020-08-13 18:04:34 -04:00 |
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dbcf66cf97
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Increase coverage of dump custom
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2020-08-13 17:41:06 -04:00 |
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eab8652d3a
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Fix triclinic binary header in dump custom
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2020-08-13 17:40:44 -04:00 |
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2ba4778640
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Add missing cleanup
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2020-08-13 17:39:57 -04:00 |
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fbcc97586f
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Update binary format of dump custom
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2020-08-13 14:45:22 -04:00 |
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71ec14087d
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Reduce code duplication in tests
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2020-08-13 13:00:37 -04:00 |
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1fb7ba9e4b
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Add tests for dump_custom
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2020-08-13 12:35:47 -04:00 |
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27e8ee7bd8
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Fix typo
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2020-08-13 12:34:16 -04:00 |
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87a356a211
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Add write_dump tests for dump atom
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2020-08-13 12:04:54 -04:00 |
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f9697bd9f5
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Add optional TIME to binary dump atom format
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2020-08-13 11:48:29 -04:00 |
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6d725c9b1c
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Merge pull request #2287 from akohlmey/lattice-region-tester
Add unittest tool for lattice and region (/w create_box/create_atoms)
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2020-08-13 11:47:08 -04:00 |
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6d80435b51
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Refactoring dump_atom.cpp
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2020-08-13 11:35:05 -04:00 |
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836ba01d51
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Rename test_dump.cpp to test_dump_atom.cpp
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2020-08-13 11:14:30 -04:00 |
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7b0bfed01d
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Add failure tests to dump atom
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2020-08-13 11:01:16 -04:00 |
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6d825dcb6b
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Add UNITS information to dump atom binary format
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2020-08-13 10:49:03 -04:00 |
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1c2747739a
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Merge pull request #2284 from akohlmey/fix-tester
Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar
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2020-08-13 10:23:29 -04:00 |
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b27d63059c
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Add tests for units in dump atom
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2020-08-13 10:22:46 -04:00 |
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ba793f2e56
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add region tests and a few more death tests for lattice commands
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2020-08-12 22:16:50 -04:00 |
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6eb6ab308b
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more tests for lattice command failures
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2020-08-12 22:16:50 -04:00 |
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f8c7c13168
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complete lattice testers and start with regions+lattice+create_atoms
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2020-08-12 22:16:50 -04:00 |
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33118491a9
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update custom lattice example for better syntax highlighting and remove unused lines
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2020-08-12 22:16:50 -04:00 |
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1cd2dfee3f
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add more lattices
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2020-08-12 22:16:50 -04:00 |
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5c5774c8a4
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add check for compatible lattice command when calling create_atoms
without this check it is possibly to use the dimension keyword after
using lattice and then create atoms with an unsuitable lattice setting
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2020-08-12 22:16:49 -04:00 |
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7e558e4628
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add tester tool for lattice and region commands
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2020-08-12 22:16:49 -04:00 |
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e2cedebd29
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more enumerator to class definition in header, so it can be accessed by tester
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2020-08-12 22:16:49 -04:00 |
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a5d27763e5
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Added support for symmetrized memory layouts for ui/duidrj for the CPU- and GPU-path SNAP Kokkos implementation, various perf optimizations for ComputeUi/ComputeFusedDeidrj
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2020-08-12 16:15:06 -04:00 |
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adf8d638e8
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add missing word
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2020-08-11 21:23:47 -04:00 |
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5050538d59
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add tests for addforce and aveforce fixes
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2020-08-11 21:00:16 -04:00 |
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99604a6155
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Merge branch 'collected-small-fixes' into fix-tester
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2020-08-11 20:26:46 -04:00 |
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68d94f9b59
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fix memory leaks in pair style meam/spline
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2020-08-11 20:25:35 -04:00 |
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dff8a50a46
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fix memory leak in pair style edip
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2020-08-11 20:14:39 -04:00 |
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