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14940 Commits

Author SHA1 Message Date
Steve Plimpton fcf9ed0fc2
Merge pull request #946 from b-v/patch-1 
Update README.md
 2018-06-13 13:01:15 -06:00
Steve Plimpton 661848139c
Merge pull request #926 from ndtrung81/gpu-updates 
some updates to the GPU package
 2018-06-13 12:57:01 -06:00
b-v 12d8370ec5
Update README.md 2018-06-12 23:03:33 +01:00
Trung Nguyen 3c781afa6c Switched to standard C++ header files for pair lj/expand/coul/long in USER-MISC 2018-06-09 09:41:03 -05:00
Christoph Junghans 37268e435b Merge remote-tracking branch 'origin/master' into mscg 2018-06-08 18:06:06 -06:00
Steve Plimpton 29e555213c
Merge pull request #924 from junghans/cmake_misc 
miscellaneous CMake Fixes
 2018-06-08 17:34:58 -06:00
Christoph Junghans 965ac3cedd cmake: lower cmake requirement to 2.8.12 2018-06-08 16:18:02 -06:00
Christoph Junghans 30e3e9ab88 cmake: simplify Fortran linkage 2018-06-08 16:14:28 -06:00
Steve Plimpton 6cb0c2e9c5
Merge pull request #937 from stanmoore1/kk_bonds 
Fix issues in Kokkos topology files
 2018-06-08 15:42:40 -06:00
Steve Plimpton ebd93cac69
Merge pull request #930 from stanmoore1/kk_update 
Update Kokkos library to v2.7.00
 2018-06-08 15:42:05 -06:00
Stefan Paquay a2dd21dca5 Made statement in if have equal whitespace on either side. 2018-06-08 15:15:37 -04:00
Stefan Paquay e78ed7d044 Improved the warning message of fix_manifoldforce about incompatible min_style. 2018-06-08 15:11:59 -04:00
Stan Moore 142de878f9 Kokkos doesn't yet support map_style hash, so use may_style array by default if Kokkos is enabled 2018-06-08 09:38:16 -06:00
julient31 4c28827aa1 JT commit 060518 2018-06-05 12:32:18 -06:00
Stefan Paquay 5a383aa518 Reverted fix nve/manifold/rattle to upstream. 2018-06-04 12:26:26 -04:00
ndtrung a4a3133b76 Switched to standard C++ header files for consistency with other source files 2018-06-01 23:13:49 -05:00
julient31 9dda907f7d Commit JT 060118 Changes Stan 2018-06-01 15:19:27 -06:00
Axel Kohlmeyer fa5ecf88a5 change error->all to error->warning on pair style restartinfo bug 2018-06-01 16:13:05 -04:00
Axel Kohlmeyer 7ca794beb9 whitespace cleanup 2018-06-01 16:11:43 -04:00
Stefan Paquay c386bdddf9 Merge branch 'master' of https://www.github.com/lammps/lammps 2018-06-01 10:44:11 -04:00
Axel Kohlmeyer 56c3a0be29 support virtualenv on machines with python3 where it is called virtualenv-3 2018-05-31 19:03:28 -04:00
Axel Kohlmeyer cf3095e938 document restartinfo bug message, add check to Pair::write_restart as well 2018-05-31 19:02:03 -04:00
Axel Kohlmeyer 6056c1db4d fix restart bug in pair style quip 2018-05-31 18:54:38 -04:00
Axel Kohlmeyer 38182dcc60
clarify docs on what energy is monitored 
changes to the energy only consider the kinetic energy, so make that explicit in the augmented `fix dt/reset` docs
 2018-05-31 17:32:19 -04:00
Axel Kohlmeyer ef3c0dbf7b Merge branch 'molecule-template-validity-checks' of https://github.com/jrgissing/lammps into collected-bugfixes 2018-05-31 16:30:25 -04:00
Axel Kohlmeyer 4c18a07193 Merge branch 'fix/adapt-wildcard-bondtypes' of https://github.com/jrgissing/lammps into collected-bugfixes 2018-05-31 16:15:33 -04:00
Stan Moore e3e040227b Fix issues in Kokkos topology files 2018-05-30 12:31:20 -06:00
julient31 f2a6aa249f Commit2 JT 052918: doc 2018-05-29 17:18:45 -06:00
julient31 6457e5eedb Commit1 JT 052918 modifs files 2018-05-29 14:51:21 -06:00
Stan Moore c27e617fd8 Add logic to Makefile.kokkos 2018-05-29 11:33:18 -06:00
Risto Toijala b9a8f91753 Limit atom energy change in fix dt/reset 
Allow limiting of the maximum energy change of an atom in
fix dt/reset in addition to the existing distance limit.
Useful especially for high-energy irradiation.
 2018-05-28 10:57:40 +03:00
jrgissing 95e259fe71 also include consistent type checks 2018-05-26 15:18:26 -06:00
jrgissing 69a9f1bf94 molecule templates sanity checks 2018-05-26 15:03:24 -06:00
Jacob Gissinger e7773808a5
Merge pull request #14 from lammps/master 
rebase
 2018-05-26 14:38:13 -06:00
Steve Plimpton 0368202d12
Merge pull request #929 from stanmoore1/snap_fix 
Small bugfixes for Pair Snap
 2018-05-26 14:07:19 -06:00
jrgissing 3ba87e52e9 fix/adapt wildcard bondtypes 2018-05-25 21:18:11 -06:00
Stan Moore 1422b0413b Update Kokkos library to v2.7.00 2018-05-25 15:00:53 -06:00
Stan Moore 18c6d7f289 Fix possible MPI deadlock in pair_snap 2018-05-24 15:31:49 -06:00
Stan Moore 1b4068b575 Restore workaround for compiler bug in pair_snap.h 2018-05-24 15:31:22 -06:00
julient31 5f0e6d0aa7 Commit JT2 052418 2018-05-24 12:55:39 -06:00
julient31 99f4274483 Commit JT 052418 rm comments 2018-05-24 06:59:40 -06:00
Trung Nguyen 341fa160fe Updated UCL_Device built with OpenCL to use platforms that support accelerators by default 2018-05-23 16:11:55 -05:00
julient31 102be8dd8b Commit JT 052318 2018-05-23 11:23:39 -06:00
Richard Berger 6c42c9b378 Add missing OCL_TUNE define to CMake build 2018-05-22 20:21:58 -04:00
Steve Plimpton ce4a446cea
Merge pull request #911 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2018-05-22 10:11:12 -06:00
Steve Plimpton 933cf92e36
Merge pull request #923 from akohlmey/remove-register 
Remove deprecated 'register' keyword
 2018-05-22 10:02:32 -06:00
Steve Plimpton 69903cb4aa
Merge pull request #921 from lammps/doctweaks 
tweaks to doc pages
 2018-05-22 10:02:01 -06:00
PabloPiaggi 6de4569483 Removed unused variables - corrected documentation 2018-05-22 17:29:51 +02:00
Trung Nguyen ad5cfb5ae6 Switched member variables from private to protected for lj/cut/dipole/long 2018-05-22 09:55:16 -05:00
PabloPiaggi fbc435a0cb Formatted according to Lammps guidelines 2018-05-22 16:40:25 +02:00