jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
13,520 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

13520 Commits

Author SHA1 Message Date
Steve Plimpton d101fe3e79 Merge pull request #649 from akohlmey/fix-virial-aidan 
Add support for selected fixes to optionally contribute to the virial
 2017-09-15 15:25:09 -06:00
Steve Plimpton 27f99534ec Merge pull request #654 from giacomofiorin/colvars-small-fix 
Fix small typo to calculation of accumulated work in Colvars
 2017-09-15 15:22:09 -06:00
Steve Plimpton 5f6937dadd Merge pull request #653 from jdevemy/master 
Bugfix for the limit keyword
 2017-09-15 15:21:53 -06:00
Steve Plimpton 3b39694f23 Merge pull request #628 from lammps/cmake_improvements 
CMake improvements
 2017-09-15 15:19:46 -06:00
Axel Kohlmeyer 99e5dc7104 add support for fix_modify virial yes to fix smd 2017-09-15 01:21:16 -04:00
Axel Kohlmeyer ccb67d8dc5 correct cut-n-paste errors in the documentation of fix_modify virial 2017-09-15 01:20:56 -04:00
Axel Kohlmeyer 2cd7cbd964 correct cut-n-paste error, add docs 2017-09-15 00:54:19 -04:00
Axel Kohlmeyer 8776b81033 add virial support to fix addforce 2017-09-15 00:46:18 -04:00
Giacomo Fiorin f1fce64ff9 Fix small typo to calculation of accumulated work in Colvars 2017-09-14 12:58:00 -04:00
Julien Devemy da7776f818 Bugfix for the limit keyword 2017-09-14 11:00:55 +02:00
Steve Plimpton f971cd6e45 Merge pull request #647 from rbberger/gpu_opencl_2 
Use OpenCL 2.x API in GPU package when supported
 2017-09-12 10:56:13 -06:00
Steve Plimpton 0cb3a3821f Merge pull request #644 from akohlmey/collected-small-fixes 
Collected small fixes for next patch
 2017-09-12 10:31:51 -06:00
Steve Plimpton e927794696 Merge pull request #643 from andeplane/gpu_opencl_compile_fix 
Fixed OpenCL compilation issues with __global keywords
 2017-09-12 10:31:22 -06:00
Axel Kohlmeyer e196a2b9e5 import changes to various fixes by aidan to include virial contributions 2017-09-11 22:24:06 -04:00
Axel Kohlmeyer cb19ef547e update src/.gitignore 2017-09-11 22:00:58 -04:00
Axel Kohlmeyer 95d8492853 the original fix qeq went away over 7 years ago, we don't need to purge it 2017-09-11 21:59:22 -04:00
Axel Kohlmeyer b3547a9eca add infrastructure for enabling fixes to contribute to the virial by aidan 2017-09-11 11:09:59 -04:00
Richard Berger 84b84c10db Use OpenCL 2.x API in GPU package when supported 2017-09-09 19:53:56 -04:00
Christoph Junghans 0be7f46750 cmake: added USER-MESO 2017-09-09 08:25:57 -06:00
Christoph Junghans 4738fedca3 Merge remote-tracking branch 'origin/master' into cmake_improvements 2017-09-09 08:22:30 -06:00
Christoph Junghans 1601433ca1 cmake: fix lib suffix 2017-09-09 07:05:51 -06:00
Christoph Junghans 3fdb6f10fa cmake: OpenCL is always found if required 2017-09-09 06:51:24 -06:00
Richard Berger ff18cff46b Merge branch 'cmake_pkg_libs' into cmake_improvements 2017-09-08 23:34:59 -04:00
Richard Berger 8a06a7bc6b Add OpenCL support to CMake build 2017-09-08 22:20:47 -04:00
Axel Kohlmeyer de8297ea19 recover ability to compile USER-INTEL without OpenMP enabled 2017-09-06 12:02:14 -04:00
Axel Kohlmeyer fe557cb882 fix typo in commands table 2017-09-06 11:35:52 -04:00
Steve Plimpton c80203cb01 Merge pull request #641 from lammps/doc-tweak 
small update to docs for new commands
 2017-09-06 08:52:51 -06:00
Steve Plimpton 4161868bcf Merge pull request #640 from ohenrich/user-cgdna 
USER-CGDNA - sequence-dependent stacking and h-bonding strength
 2017-09-06 08:52:05 -06:00
Steve Plimpton 9ca39c89a6 Merge pull request #639 from rbberger/python_interface_improvements 
Python interface improvements
 2017-09-06 08:51:27 -06:00
Steve Plimpton 99791ce01c Merge pull request #632 from timattox/USER-DPD_kokkos_merge 
Add Kokkos version of the USER-DPD package
 2017-09-06 08:50:43 -06:00
Tim Mattox 0248a7b98e remove duplicate listing of deleted USER-DPD files from Purge.list 2017-09-06 09:24:05 -05:00
Anders Hafreager dbc60d949f Fixed OpenCL compilation issues with __global keywords 2017-09-06 15:08:02 +02:00
Axel Kohlmeyer d886cc91f3 fix syntax error in fix saed/vtk docs example 
This addresses the issue reported on github
by @subhammridha closes thus clodes #642
 2017-09-05 17:45:56 -04:00
Axel Kohlmeyer 4c5d901e2b fix stupid typo (too much compiling of fortran codes...) 2017-09-05 16:45:03 -04:00
Axel Kohlmeyer c8f92c1a61 add a couple deleted files from USER-DPD to Purge.list 2017-09-05 16:42:58 -04:00
Axel Kohlmeyer dec1d7b2dc re-indent so that gcc no longer complains about inconsistent indentation 2017-09-05 16:41:19 -04:00
Axel Kohlmeyer 45602e58f9 fix another couple of typos 2017-09-05 12:48:28 -04:00
Axel Kohlmeyer cd72532fb9 fix typo 2017-09-05 12:47:34 -04:00
Steve Plimpton b170606052 Merge pull request #620 from amilumas/master 
Temper_NPT
 2017-09-05 10:08:55 -06:00
Steve Plimpton 65b295e826 Merge pull request #638 from jdevemy/master 
Mods for extra/special/per/atom and add toluene
 2017-09-05 10:05:49 -06:00
Steve Plimpton 89a0bc947f small update to docs for new commands 2017-09-05 10:04:20 -06:00
Oliver Henrich c8967a335f Included hyperlink to package 2017-09-05 11:45:32 +01:00
Oliver Henrich 2105145f55 More minor changes 2017-09-05 11:40:36 +01:00
Oliver Henrich f7715ab6ce Added comment about optimised damping coefficient for BD 2017-09-05 11:35:26 +01:00
Oliver Henrich 12fe614ddf Added sequence-dependent stacking and base-pairing strength 2017-09-05 10:48:38 +01:00
Richard Berger 0b5a2e199d Add way of getting correct ctypes integer type for bigint, tagint, and imageint 2017-09-04 20:01:31 -04:00
Richard Berger 09bb687918 Correct indentation 2017-09-04 20:01:04 -04:00
Richard Berger bb3ee752e5 Added optional numpy access to atom data 
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.

To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
 2017-09-04 19:59:50 -04:00
Richard Berger 6b2d321d18 Add missing globals in library interface 2017-09-04 19:57:02 -04:00
Steve Plimpton 2b9646097c Merge branch 'master' of github.com:lammps/lammps 2017-09-01 09:16:11 -06:00