2b9ab58971
Update accelerator pair eam alloy
2020-05-28 14:37:27 -04:00
903a73d2c7
Update accelerator pair eam fs
2020-05-28 14:26:42 -04:00
8e46c53d57
Update fix_eco_force.h
2020-05-28 19:19:54 +02:00
fac7b864fc
Update pair eam alloy
2020-05-28 12:54:14 -04:00
e08404f53c
Indentation
2020-05-28 12:53:32 -04:00
e8ee1df993
Update pair eam cd
2020-05-28 12:35:02 -04:00
0dc05698f3
Update pair eam fs
2020-05-28 12:20:54 -04:00
49a40f5006
Update pair eam
2020-05-28 11:35:24 -04:00
e7909f4598
Remove unused define
2020-05-28 10:36:38 -04:00
f5d8417d96
Update pair tersoff zbl
2020-05-28 10:36:20 -04:00
c0324e55ad
Update pair tersoff mod c
2020-05-28 10:06:43 -04:00
d3e160f3d0
tweak epsilon for gcc 10
2020-05-28 10:00:13 -04:00
a4db35e15d
Update pair tersoff mod
2020-05-28 09:56:54 -04:00
8329a5498b
Move NPARAMS_PER_LINE to parent classes
2020-05-28 09:48:34 -04:00
1889b165dc
Merge branch 'tokenizer' of github.com:rbberger/lammps into tokenizer
2020-05-28 09:01:29 -04:00
2eaf710488
Hide stdout during tests
2020-05-28 08:01:54 -04:00
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
2710a22574
Merge branch 'master' into tokenizer
2020-05-28 07:33:10 -04:00
51c632acd4
increase code coverage for pair_eam_cd.cpp
2020-05-28 06:25:35 -04:00
245f949e12
functions theta(), theta_mod(), and cutoff() are never used in pair style bop
2020-05-28 06:20:33 -04:00
e0ee0986fd
tweak pair style bop unit tests to increase code coverage
2020-05-28 06:20:22 -04:00
b0f6eafac8
minor doc clarification
2020-05-27 23:37:35 -06:00
db13dff499
minor efficiency correction
2020-05-27 23:32:55 -06:00
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
69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2020-05-27 18:35:11 -04:00
c47cbe5f34
Merge pull request #2110 from yafshar/kim
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Explicitly set the pValue pointer to NULL.
2020-05-27 18:25:36 -04:00
9bc03034ef
add some initial documentation about the included tests
2020-05-27 18:02:32 -04:00
c22bbecb58
Update pair tersoff
2020-05-27 16:49:36 -04:00
013756bfa7
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point.
2020-05-27 16:37:05 -04:00
dddc34e214
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer
2020-05-27 16:32:52 -04:00
a6d2ae2ee0
implement restart_reset flag for fixes in restart_global list
2020-05-27 12:44:05 -05:00
a1216c4fb2
remove unused variable definition
2020-05-27 13:35:17 -04:00
9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled
2020-05-27 13:35:07 -04:00
477a7125c9
Update PairComb and PairComb3
2020-05-27 13:15:19 -04:00
507064d45d
Add Tersoff potential file read test
2020-05-27 13:13:50 -04:00
477e18b789
update makefiles for conventional build to always build a new static library
2020-05-27 13:09:42 -04:00
68e2c0bca8
Correct next_line in PotentialFileReader
2020-05-27 13:03:17 -04:00
6d339c8b03
Add unit tests for PotentialFileReader
2020-05-27 13:02:39 -04:00
caa43c7ed6
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer
2020-05-27 12:59:32 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
bb57e90a27
add test for tabulated manybody styles
2020-05-27 12:31:19 -04:00
efbf9807d1
tests for MANYBODY almost complete
2020-05-27 10:59:12 -04:00
7c9ad91d8f
fix bug in pair style tersoff/zbl/omp
2020-05-27 10:53:29 -04:00
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
3415ccd60d
Merge branch 'more-pair-style-tests' into tokenizer
2020-05-27 09:37:22 -04:00
b5b66d0e78
tweak bop test to run faster
2020-05-27 08:50:20 -04:00
51e3cba0ba
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
66e34f541c
four more
2020-05-27 06:43:37 -04:00
1930a8fd00
make some more use of {fmt} in lammps.cpp
2020-05-27 05:29:42 -04:00
