jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,336 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

17336 Commits

Author SHA1 Message Date
Axel Kohlmeyer a7226bd93d
remove unused variables 2019-05-04 15:12:31 -04:00
Axel Kohlmeyer 66f7f2a5ef
pass more cmake settings to LATTE downloaded library build 2019-05-04 15:11:53 -04:00
Axel Kohlmeyer a70f9c4f95
support using a variable instead of a constant interval for fix print 2019-05-04 13:47:57 -04:00
Axel Kohlmeyer 3baf15ed6f
apply bugfix from PR #1446 to allow switching from variable thermo output back to evenly spaced 2019-05-04 11:35:18 -04:00
Oliver Henrich d7dd78126c Homogenised label of relative hbond and stk strength to conform with oxDNA literature 2019-05-02 16:48:41 +01:00
Axel Kohlmeyer 97ce76e759
Merge pull request #1444 from akohlmey/fix-intel-lrt-bug 
CMake update for verlet/lrt/intel
 2019-05-01 16:19:37 -04:00
Axel Kohlmeyer d7da1db745
teach CMake that verlet/lrt/intel depends on KSPACE 2019-05-01 08:20:24 -04:00
Axel Kohlmeyer 4f3c87f8c4
Merge pull request #1423 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-04-30 19:52:35 -04:00
Axel Kohlmeyer 02d5f17a18
Merge pull request #1437 from lammps/gpu_cmake_bugfix 
Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
 2019-04-30 19:05:59 -04:00
Giacomo Fiorin 7e00acce53 Update Colvars library to version 2019-04-26 
The following is list of relevant issues fixed and improvements:

Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246

Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216

Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213

Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210

Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203

Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202

New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198

Parser improvements:
https://github.com/Colvars/colvars/pull/196
 2019-04-30 13:46:37 -04:00
Richard Berger 7fbd409f5b Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code 2019-04-30 12:59:27 -04:00
Axel Kohlmeyer faa0da9976
Merge pull request #1434 from ellio167/reaxc-multi-instance-fix 
Reaxc multi instance fix
 2019-04-30 12:03:43 -04:00
Axel Kohlmeyer e08080cae5
Merge pull request #1436 from rbberger/gpu_opencl_bugfixes 
GPU package bugfixes
 2019-04-30 12:02:52 -04:00
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