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22854 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 4157ab3bd3
silence compiler warnings about unused parameters 2020-08-13 11:11:28 -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 dc484f06c8
do not mix class and struct for functors: use class consistently 2020-08-13 10:17:14 -04:00
Axel Kohlmeyer bd7917919b
update list of pointer variables to be initialized to NULL in the msm constructor 2020-08-13 09:34:02 -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
Steve Plimpton 3a1b88c57f enable MSM to work withe new GridComm class 2020-08-12 17:41:31 -06:00
Steve Plimpton e00544c8bf Merge branch 'gridcomm-tiled' of github.com:lammps/lammps into gridcomm-tiled 2020-08-12 14:28:25 -06:00
Steve Plimpton ecec36cc15 remove trial versions of PPPM2 and GridComm2 2020-08-12 14:26:15 -06:00
Steve Plimpton eae7312680 changes to more PPPM variants for tiled support 2020-08-12 14:25:28 -06:00
Evan Weinberg a5d27763e5 Added support for symmetrized memory layouts for ui/duidrj for the CPU- and GPU-path SNAP Kokkos implementation, various perf optimizations for ComputeUi/ComputeFusedDeidrj 2020-08-12 16:15:06 -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
Jacob Gissinger 9d486d734b update bond/react for reset_mol_ids->create_computes 2020-08-11 17:29:27 -04:00
Jacob Gissinger 3c69ebc669 reset_mold_ids: add create_computes 2020-08-11 17:12:36 -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
Axel Kohlmeyer 3cae295f5b
make test for unsupported pair styles more restrictive and improve docs about that 
EAM styles have a single function but are not compatible, so we test for
single_enable == 0 and manybody_flag != 0.
Improve explanation in the documentation about which pair styles are not supported.
 2020-08-11 15:04:14 -04:00
Jacob Gissinger f6d91b3b2c move domain/comm commands 2020-08-11 15:02:37 -04:00
Richard Berger 2ad9e06bac
Sync DumpAtom and binary2txt to generate the same 
Modifies the binary dump atom format to include columns information.
binary2txt showcases how to detect the new format by checking for
negative ntimestep values. It increases the binary file size
16 bytes per timestep.
 2020-08-11 14:59:01 -04:00