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22567 Commits

Author SHA1 Message Date
Richard Berger 9c769fe90e
Complete refactor of dump custom tests 2020-08-18 11:53:10 -04:00
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 #2291 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
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
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 #2287 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 #2284 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
Axel Kohlmeyer e2cedebd29
more enumerator to class definition in header, so it can be accessed by tester 2020-08-12 22:16:49 -04:00
Axel Kohlmeyer adf8d638e8
add missing word 2020-08-11 21:23:47 -04:00
Axel Kohlmeyer 5050538d59
add tests for addforce and aveforce fixes 2020-08-11 21:00:16 -04:00
Axel Kohlmeyer 99604a6155
Merge branch 'collected-small-fixes' into fix-tester 2020-08-11 20:26:46 -04:00
Axel Kohlmeyer 68d94f9b59
fix memory leaks in pair style meam/spline 2020-08-11 20:25:35 -04:00
Axel Kohlmeyer dff8a50a46
fix memory leak in pair style edip 2020-08-11 20:14:39 -04:00
Axel Kohlmeyer 4cfc920d65
remove unused variable 2020-08-11 19:58:51 -04:00
Axel Kohlmeyer 90acace136
fix restart issues in pair style lennard/mdf 2020-08-11 19:57:32 -04:00
Richard Berger 3dda6b5752
Increase test coverage of dump atom 2020-08-11 19:00:32 -04:00
Richard Berger ef13372d13
Remove debug message 2020-08-11 18:32:58 -04:00
Richard Berger 873b8b0104
Add dump atom tests with image=yes 2020-08-11 18:12:53 -04:00
Richard Berger 560c29a0e1
Extends header of new binary format of dump atom 2020-08-11 17:37:46 -04:00
Richard Berger 1238ad5d83
Fix binary2txt output for triclinic 2020-08-11 16:20:05 -04:00
Richard Berger b08751d65a
Add triclinic tests for dump atom 2020-08-11 16:17:36 -04:00
Axel Kohlmeyer 51a7038dbf
Merge branch 'master' into fix-tester 2020-08-11 16:14:27 -04:00
Axel Kohlmeyer ac43f8f685
Merge pull request #1865 from danicholson/bond-style-special 
Add bond style special
 2020-08-11 16:06:26 -04:00
Axel Kohlmeyer 11af732aab
tweak precision for edip test 2020-08-11 15:43:03 -04:00
Axel Kohlmeyer 3593d371eb
Merge pull request #2285 from twhitehead/comm-for-fix-destructors 
Move comm destruction to after modify to leave available for fixes
 2020-08-11 15:21:36 -04:00
Richard Berger 83f81c42b9
Fix typo 2020-08-11 15:08:58 -04:00
Axel Kohlmeyer 15cd007d7b
Merge pull request #2283 from abhiShandy/soft-test 
Add unit tests for /soft pair styles
 2020-08-11 15:04:54 -04:00