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17401 Commits

Author SHA1 Message Date
Richard Berger 7b7f405d2c Merge remote-tracking branch 'origin/master' into gpu_opencl_bugfixes 2019-04-30 01:39:19 -04:00
Richard Berger 66d94572e0 Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels 2019-04-30 01:37:27 -04:00
Richard Berger 8145c5028d Fix OpenCL compilation errors due to bad comments in macros 2019-04-30 00:44:12 -04:00
Axel Kohlmeyer 0005ee3e93
Merge pull request #1435 from akohlmey/collected-small-changes 
Collected small changes for next patch release
 2019-04-29 20:19:50 -04:00
Axel Kohlmeyer 8d9697dbf6
Merge pull request #1420 from dsbolin/gran_mods 
Updates and bugfixes to GRANULAR package
 2019-04-29 14:16:25 -04:00
Axel Kohlmeyer f052509015
Merge pull request #1421 from julient31/gneb_spin 
Adding a GNEB implementation in the SPIN package
 2019-04-29 14:14:58 -04:00
julient31 97baee4931 Commit2 JT 042919 
- modified energy/torque tolerance for faster convergence in
examples/SPIN/gneb/skyrmion/in.gneb.skyrmion
 2019-04-29 08:23:57 -06:00
Axel Kohlmeyer 96e51d11ad
equilibrium angle must be converted to radians in angle style table 2019-04-29 10:09:33 -04:00
julient31 0bb2e004ab Commit JT 042919 
- corrections Axel 1
 2019-04-29 08:08:56 -06:00
Axel Kohlmeyer 98daf8f825
optimize granular examples and include logs 2019-04-29 09:48:57 -04:00
Axel Kohlmeyer af8a71b1ad
while space and source formatting cleanup 2019-04-29 09:17:29 -04:00
Axel Kohlmeyer 0fac0e18d1
no need for libm or GSL to compile the interpolate code 2019-04-27 17:50:12 -04:00
Axel Kohlmeyer 8102fdcf24
make sure r3inv is initialized when lj and coul cutoff are different 2019-04-27 14:51:37 -04:00
Axel Kohlmeyer 5d9e85d840
make sure r6inv is initialized and not computed multiple times 2019-04-27 14:43:13 -04:00
Axel Kohlmeyer d190b76075
remove unused custom constructor 2019-04-27 13:22:14 -04:00
Axel Kohlmeyer 930748f6f2
change neb/spin class names to better match the conventions used in the rest of LAMMPS 2019-04-27 13:16:37 -04:00
Axel Kohlmeyer 6fc2bda01c
some whitespace cleanup 2019-04-27 07:52:25 -04:00
Axel Kohlmeyer 8c6e1e2448
fix python package issue updating the time stamp on the wrong file 2019-04-26 15:52:56 -04:00
Axel Kohlmeyer 809bd3d1bb
update .gitignore for recent additions 2019-04-26 15:52:16 -04:00
Axel Kohlmeyer d9fc4a152b
simplify handling of fix id for fix reaxc. remove shadowed variable. 2019-04-26 14:25:57 -04:00
Axel Kohlmeyer d3327ffd16
add new optional styles to .gitignore 2019-04-25 19:03:00 -04:00
Axel Kohlmeyer 795cdf456f
simplify example and skip the system generation step, so it gives consistent results in serial and parallel 2019-04-25 19:02:35 -04:00
Steven Strong e481c5f35b Merge branch 'e3b' of github.com:sstrong99/lammps into e3b 2019-04-25 17:49:50 -05:00
Steven Strong 5df8a42e24 dont set manybody_flag 2019-04-25 17:49:38 -05:00
Axel Kohlmeyer 21d0a16b6f
minor tweak 2019-04-25 18:06:09 -04:00
Axel Kohlmeyer a9388e86e3
add one more false positive 2019-04-25 18:00:27 -04:00
Axel Kohlmeyer 80af0281d1
replace non-ASCII characters 2019-04-25 17:54:27 -04:00
Ryan S. Elliott 0e7d647aeb Switch to sprintf() instead of std::string etc. 2019-04-25 16:50:17 -05:00
Axel Kohlmeyer 8882436078
add e3b styles to legacy documentation build 2019-04-25 17:49:35 -04:00
Axel Kohlmeyer ceff147fc0
Merge pull request #1427 from e-kwsm/fix-typo 
Fix typo [skip ci]
 2019-04-25 17:01:17 -04:00
Axel Kohlmeyer 8d9a44a837
set april 30th for next patch release 2019-04-25 16:55:46 -04:00
Axel Kohlmeyer e3d7b52b80
Merge pull request #1431 from Adrian-Diaz/print-error-messages 
flushing screen and logfile stdio buffers to see more error messages for error->one calls
 2019-04-25 16:51:37 -04:00
Axel Kohlmeyer c55174ac1d
Merge pull request #1424 from julient31/setforce_spin 
Adding a fix setforce/spin to the SPIN package
 2019-04-25 16:37:41 -04:00
Ryan S. Elliott b93d9e6f7f reaxc: Fixes to allow multiple object instances 
Move LR into system structure
Make fix_reaxc have unique id for each instance

closes #1432
 2019-04-25 10:44:08 -05:00
julient31 16fd5904ed Commit2 JT 042519 
- slight correction in doc/src/command_list.txt
 2019-04-25 09:31:57 -06:00
julient31 7c3f619e13 Commit JT 042519 
- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
 2019-04-25 09:18:33 -06:00
Steven Strong 47d4aa6803 add new false positives 2019-04-24 17:35:17 -05:00
Steven Strong f548e2717e add new false positives 2019-04-24 17:31:44 -05:00
Dan S. Bolintineanu 6088f2a6a2 One more bug in pair_granular.cpp, where JKR cutoff was incorrectly computed. Thanks to Ishan Srivastava for finding this one 2019-04-23 22:58:42 -06:00
Dan S. Bolintineanu 0673f6f2b9 Fixes a bug in pair granular that caused JKR cutoffs to be set incorrectly when multiple types with multiple cohesion values are used 2019-04-23 15:52:32 -06:00
Mingjian Wen 4c19eab64c Bugfix no 3 nearest neighbors for ghost atoms near boundary 2019-04-23 14:39:47 -05:00
Mingjian Wen c6d0f7ca87 Update equations 2019-04-19 14:27:03 -05:00
Mingjian Wen ba7882c1ff Add parameter file and example 2019-04-19 14:17:57 -05:00
Mingjian Wen d3c5d7e423 Add documentation 2019-04-19 13:56:26 -05:00
Steven Strong dec1ad19b5 added e3b.jpg 2019-04-19 10:33:51 -05:00
Adrian Diaz 37d84de09c flushing buffer to see more messages for error->one calls 2019-04-18 15:55:21 -06:00
Steven Strong 941281e9e9 fixed isnan error 2019-04-18 10:11:00 -05:00
Mingjian Wen e700ccd4df Update header 2019-04-17 22:11:24 -05:00
Mingjian Wen 4621af4b9d Modify to accept NULL for pair_coeff 2019-04-17 21:34:55 -05:00
Mingjian Wen f27ed871f9 Uncrustify code 2019-04-17 18:11:31 -05:00