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21335 Commits

Author SHA1 Message Date
Richard Berger e206647717
Update pair gw zbl 2020-05-28 15:56:36 -04:00
Richard Berger 607581e7f3
Use correct error function 2020-05-28 15:53:33 -04:00
Richard Berger 2632d30970
Update pair gw 2020-05-28 15:44:53 -04:00
Richard Berger 7d61fbc68b
Update pair adp 2020-05-28 15:08:48 -04:00
Richard Berger 5bdc3e9f84
Remove unused PairEAM::grab 2020-05-28 14:37:52 -04:00
Richard Berger 2b9ab58971
Update accelerator pair eam alloy 2020-05-28 14:37:27 -04:00
Richard Berger 903a73d2c7
Update accelerator pair eam fs 2020-05-28 14:26:42 -04:00
vmohles 8e46c53d57 Update fix_eco_force.h 2020-05-28 19:19:54 +02:00
Richard Berger fac7b864fc
Update pair eam alloy 2020-05-28 12:54:14 -04:00
Richard Berger e08404f53c
Indentation 2020-05-28 12:53:32 -04:00
Richard Berger e8ee1df993
Update pair eam cd 2020-05-28 12:35:02 -04:00
Richard Berger 0dc05698f3
Update pair eam fs 2020-05-28 12:20:54 -04:00
Richard Berger 49a40f5006
Update pair eam 2020-05-28 11:35:24 -04:00
Richard Berger e7909f4598
Remove unused define 2020-05-28 10:36:38 -04:00
Richard Berger f5d8417d96
Update pair tersoff zbl 2020-05-28 10:36:20 -04:00
Richard Berger c0324e55ad
Update pair tersoff mod c 2020-05-28 10:06:43 -04:00
Axel Kohlmeyer d3e160f3d0
tweak epsilon for gcc 10 2020-05-28 10:00:13 -04:00
Richard Berger a4db35e15d
Update pair tersoff mod 2020-05-28 09:56:54 -04:00
Richard Berger 8329a5498b
Move NPARAMS_PER_LINE to parent classes 2020-05-28 09:48:34 -04:00
Richard Berger 1889b165dc
Merge branch 'tokenizer' of github.com:rbberger/lammps into tokenizer 2020-05-28 09:01:29 -04:00
Richard Berger 2eaf710488
Hide stdout during tests 2020-05-28 08:01:54 -04:00
vmohles 98b0619c3c ECO Driving force 
adds an energy to each atom depending on the surrounding crystal orientation, in order to drive grain boundaries
 2020-05-28 13:51:56 +02:00
Richard Berger 2710a22574
Merge branch 'master' into tokenizer 2020-05-28 07:33:10 -04:00
Axel Kohlmeyer 51c632acd4
increase code coverage for pair_eam_cd.cpp 2020-05-28 06:25:35 -04:00
Axel Kohlmeyer 245f949e12
functions theta(), theta_mod(), and cutoff() are never used in pair style bop 2020-05-28 06:20:33 -04:00
Axel Kohlmeyer e0ee0986fd
tweak pair style bop unit tests to increase code coverage 2020-05-28 06:20:22 -04:00
Jacob Gissinger b0f6eafac8 minor doc clarification 2020-05-27 23:37:35 -06:00
Jacob Gissinger db13dff499 minor efficiency correction 2020-05-27 23:32:55 -06:00
Axel Kohlmeyer 315463e65f
Merge pull request #2108 from akohlmey/more-pair-style-tests 
Add unit tests for manybody pair styles
 2020-05-27 18:48:22 -04:00
Axel Kohlmeyer 69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes 
Collected small changes and fixes for the next patch release
 2020-05-27 18:35:11 -04:00
Axel Kohlmeyer c47cbe5f34
Merge pull request #2110 from yafshar/kim 
Explicitly set the pValue pointer to NULL.
 2020-05-27 18:25:36 -04:00
Axel Kohlmeyer 9bc03034ef
add some initial documentation about the included tests 2020-05-27 18:02:32 -04:00
Richard Berger c22bbecb58
Update pair tersoff 2020-05-27 16:49:36 -04:00
Axel Kohlmeyer 013756bfa7
add tests for AIREBO/REBO family of potentials 2020-05-27 16:37:36 -04:00
Axel Kohlmeyer 78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point. 2020-05-27 16:37:05 -04:00
Richard Berger dddc34e214
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer 2020-05-27 16:32:52 -04:00
Axel Kohlmeyer a1216c4fb2
remove unused variable definition 2020-05-27 13:35:17 -04:00
Axel Kohlmeyer 9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled 2020-05-27 13:35:07 -04:00
Richard Berger 477a7125c9
Update PairComb and PairComb3 2020-05-27 13:15:19 -04:00
Richard Berger 507064d45d
Add Tersoff potential file read test 2020-05-27 13:13:50 -04:00
Axel Kohlmeyer 477e18b789
update makefiles for conventional build to always build a new static library 2020-05-27 13:09:42 -04:00
Richard Berger 68e2c0bca8
Correct next_line in PotentialFileReader 2020-05-27 13:03:17 -04:00
Richard Berger 6d339c8b03
Add unit tests for PotentialFileReader 2020-05-27 13:02:39 -04:00
Richard Berger caa43c7ed6
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer 2020-05-27 12:59:32 -04:00
Axel Kohlmeyer e2765a5c49
silence compiler warnings about unused arguments and variables and alike 2020-05-27 12:55:59 -04:00
Axel Kohlmeyer bb57e90a27
add test for tabulated manybody styles 2020-05-27 12:31:19 -04:00
Axel Kohlmeyer efbf9807d1
tests for MANYBODY almost complete 2020-05-27 10:59:12 -04:00
Axel Kohlmeyer 7c9ad91d8f
fix bug in pair style tersoff/zbl/omp 2020-05-27 10:53:29 -04:00
yafshar 4d237f6640 Explicitly set the pValue pointer to NULL. 
PyTuple_SetItem “steals” a reference to pValue, but
does not set it to NULL after dereferencing it. It
causes segmentation fault when running lammps on some
systems and on multiple processors since it is trying
to decrement the reference count for an object which
does not exist.
 2020-05-27 09:29:18 -05:00
Richard Berger 3415ccd60d
Merge branch 'more-pair-style-tests' into tokenizer 2020-05-27 09:37:22 -04:00