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22589 Commits

Author SHA1 Message Date
Stan Moore 450fd12d31 Changes needed for Kokkos v3.2 2020-08-21 14:45:12 -05:00
Axel Kohlmeyer e9de1c1a9a
Merge pull request from akohlmey/collected-small-changes 
Collected small changes and fixes
 2020-08-19 11:11:43 -04:00
Axel Kohlmeyer 1413e61553
tweak test presision so it passes with more compilers 2020-08-19 00:59:50 -04:00
Axel Kohlmeyer 7e4e756b23
remove dead code 2020-08-18 22:46:34 -04:00
Axel Kohlmeyer 174a282e0c
fix signed vs. unsiged warning 2020-08-18 22:46:26 -04:00
Axel Kohlmeyer 8e74d5ad02
Eigen3 is now hosted at GitLab. The bitbucket repo is gone. Update URLs and MD5s 2020-08-18 21:29:43 -04:00
Axel Kohlmeyer 43f6fa4b29
Merge pull request from rbberger/refactor-reading 
Refactor value parsing code segments and add dump tests
 2020-08-18 16:18:33 -04:00
Axel Kohlmeyer a53ee5664e
silence compiler warnings about signed vs. unsigned ints 2020-08-18 15:51:06 -04:00
Axel Kohlmeyer e185537255
avoid uninitialized access 2020-08-18 14:33:14 -04:00
Axel Kohlmeyer 78d5714247
silence signed vs. unsigned integer warnings 2020-08-18 14:33:02 -04:00
Axel Kohlmeyer a537ffabf9
correct illegal and uninitialized data access issue 2020-08-18 14:19:57 -04:00
Axel Kohlmeyer 2fea8f888a
Merge branch 'master' into collected-small-changes 2020-08-18 14:15:06 -04:00
Axel Kohlmeyer d63f3d87eb
Merge pull request from akohlmey/warning-no-mixing-data-file 
Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficients
 2020-08-18 13:45:44 -04:00
Richard Berger c7f8a6d154
Add format line test to dump atom 2020-08-18 13:15:28 -04:00
Richard Berger 216a016a08
Add simple tests for dump cfg 2020-08-18 12:37:16 -04:00
Axel Kohlmeyer 0d38a1418e
Merge branch 'master' into warning-no-mixing-data-file 2020-08-18 12:24:01 -04:00
Axel Kohlmeyer dae2cb2668
Merge pull request 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
 2020-08-18 11:55:46 -04:00
Richard Berger 9c769fe90e
Complete refactor of dump custom tests 2020-08-18 11:53:10 -04:00
Stan Moore 6dfe2f3351 Minor code cleanup 2020-08-18 09:21:28 -06:00
Richard Berger d6ea2e9e9b
More refactoring 2020-08-17 17:56:33 -04:00
Richard Berger e75ba02701
Merge remote-tracking branch 'origin/master' into refactor-reading 2020-08-17 17:36:01 -04:00
Axel Kohlmeyer fa0aa7f8d2
Merge pull request from ThFriedrich/master 
fix typos and indentations
 2020-08-17 12:11:38 -04:00
Thomas Friedrich 23be41a1d3 fix typos and indentations 2020-08-16 04:43:07 +02:00
Richard Berger 365d8f57f1
Refactor dump atom tests 2020-08-14 15:41:24 -04:00
Axel Kohlmeyer 3aee1b75b1
update README 2020-08-14 11:21:51 -04:00
Richard Berger 1b60f876e0
Some refactoring of tests 2020-08-13 18:04:34 -04:00
Richard Berger dbcf66cf97
Increase coverage of dump custom 2020-08-13 17:41:06 -04:00
Richard Berger eab8652d3a
Fix triclinic binary header in dump custom 2020-08-13 17:40:44 -04:00
Richard Berger 2ba4778640
Add missing cleanup 2020-08-13 17:39:57 -04:00
Axel Kohlmeyer 0d2a280397
silence compiler warnings 2020-08-13 15:46:00 -04:00
Richard Berger fbcc97586f
Update binary format of dump custom 2020-08-13 14:45:22 -04:00
Richard Berger 71ec14087d
Reduce code duplication in tests 2020-08-13 13:00:37 -04:00
Richard Berger 1fb7ba9e4b
Add tests for dump_custom 2020-08-13 12:35:47 -04:00
Richard Berger 27e8ee7bd8
Fix typo 2020-08-13 12:34:16 -04:00
Richard Berger 87a356a211
Add write_dump tests for dump atom 2020-08-13 12:04:54 -04:00
Richard Berger f9697bd9f5
Add optional TIME to binary dump atom format 2020-08-13 11:48:29 -04:00
Axel Kohlmeyer 6d725c9b1c
Merge pull request from akohlmey/lattice-region-tester 
Add unittest tool for lattice and region (/w create_box/create_atoms)
 2020-08-13 11:47:08 -04:00
Richard Berger 6d80435b51
Refactoring dump_atom.cpp 2020-08-13 11:35:05 -04:00
Richard Berger 836ba01d51
Rename test_dump.cpp to test_dump_atom.cpp 2020-08-13 11:14:30 -04:00
Richard Berger 7b0bfed01d
Add failure tests to dump atom 2020-08-13 11:01:16 -04:00
Richard Berger 6d825dcb6b
Add UNITS information to dump atom binary format 2020-08-13 10:49:03 -04:00
Axel Kohlmeyer 1c2747739a
Merge pull request from akohlmey/fix-tester 
Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar
 2020-08-13 10:23:29 -04:00
Richard Berger b27d63059c
Add tests for units in dump atom 2020-08-13 10:22:46 -04:00
Axel Kohlmeyer ba793f2e56
add region tests and a few more death tests for lattice commands 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 6eb6ab308b
more tests for lattice command failures 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer f8c7c13168
complete lattice testers and start with regions+lattice+create_atoms 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 33118491a9
update custom lattice example for better syntax highlighting and remove unused lines 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 1cd2dfee3f
add more lattices 2020-08-12 22:16:50 -04:00
Axel Kohlmeyer 5c5774c8a4
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
 2020-08-12 22:16:49 -04:00
Axel Kohlmeyer 7e558e4628
add tester tool for lattice and region commands 2020-08-12 22:16:49 -04:00