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13,028 Commits 9 Branches 198 Tags 1.1 GiB
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13028 Commits

Author SHA1 Message Date
Christoph Junghans bdc117bf10 cmake: convert mscg into a lib 2017-08-27 07:15:00 -06:00
Christoph Junghans b7ec720f91 link QUIP against LAPACK_LIB too 2017-08-27 07:13:55 -06:00
Christoph Junghans 47f16c0d70 cmake: move shared libs install warning in one place 2017-08-27 07:06:08 -06:00
Richard Berger 76926b7fcf Compile linalg as library and track link dependencies for correct link order 2017-08-27 03:54:40 -04:00
Richard Berger 67ae2719a8 Simplify lib build by using target_include_directories 2017-08-27 03:04:32 -04:00
Christoph Junghans cf3f15b0a5 cmake: make h5md includes local 2017-08-21 15:04:03 -06:00
Christoph Junghans 5fcc19777c cmake: fix molfile compile 2017-08-21 14:24:00 -06:00
Christoph Junghans 1f4c550f9f cmake: make awpmd includes local 2017-08-21 13:09:52 -06:00
Christoph Junghans c8aa06b959 cmake: build libs separate 2017-08-21 11:12:36 -06:00
Steve Plimpton b11fe2eddb Merge pull request #573 from junghans/cmake 
Add secondary, cmake based build system
 2017-08-17 16:06:19 -06:00
Steve Plimpton 7ddcb6812b patch 17Aug17 2017-08-17 16:02:20 -06:00
Steve Plimpton 76cd61350d Merge pull request #613 from akohlmey/collected-small-changes 
Collected small changes and bug fixes
 2017-08-17 11:34:52 -06:00
Steve Plimpton fa3c0c61d6 Merge pull request #618 from lammps/intel 
USER-INTEL add-ons from Mike
 2017-08-17 11:32:53 -06:00
Steve Plimpton c46d5ff422 Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10 
Minor fixes to Colvars module
 2017-08-17 11:32:38 -06:00
Steve Plimpton dd67989c76 Merge pull request #601 from stanmoore1/kokkos_update 
Update Kokkos library to v2.03.13
 2017-08-17 11:32:18 -06:00
Steve Plimpton 00aafef1a8 Merge pull request #597 from ndtrung81/three-body-short-nlist 
Implementing short neighbor lists for three-body gpu styles
 2017-08-17 11:31:59 -06:00
Axel Kohlmeyer 7175abcc71 flag more pair styles as supporting USER-INTEL to match newly added code 2017-08-16 13:58:46 -04:00
Axel Kohlmeyer e34b20405c Fix a couple of typos in the docs 2017-08-15 21:10:05 -04:00
Steve Plimpton 1d4d2155a2 USER-INTEL add-ons from Mike 2017-08-15 17:12:07 -06:00
Axel Kohlmeyer cee87d7a54 update manual to point to packages.lammps.org instead of rpm.lammps.org 2017-08-15 16:19:09 -04:00
Axel Kohlmeyer 60e14f1490 add comment to msi2lmp README about symmetry limitations 2017-08-14 08:54:26 -04:00
Axel Kohlmeyer 81e7d4a942 fix incorrect preprocessor define for windows 2017-08-12 00:35:50 -04:00
Steve Plimpton 0b3f1b8a15 patch 11Aug17 2017-08-11 12:19:02 -06:00
Steve Plimpton b209a4e246 Merge pull request #614 from akohlmey/fixes-for-stable 
Fixes for stable
 2017-08-11 08:35:20 -06:00
Axel Kohlmeyer 27553283c3 fix bug with pair_modify <style> compute not triggering the correct global change 2017-08-11 08:28:37 -04:00
Axel Kohlmeyer df56b2d6a4 trigger relink after package library build through updating the time stamp on main.cpp 2017-08-11 08:16:20 -04:00
Axel Kohlmeyer c6d923b6c8 make download function more resilient by also catching failed execution 2017-08-10 21:15:35 -04:00
Axel Kohlmeyer 6d24be8bb7 whitespace cleanup 2017-08-10 21:14:40 -04:00
Steve Plimpton 52bec0f380 patch 10Aug17 2017-08-10 16:44:09 -06:00
Axel Kohlmeyer 8c16ea1bfc add automatic triggering of review requests with a code owners file 2017-08-10 15:58:51 -04:00
Axel Kohlmeyer c8741f3a01 remove special_bonds extra keyword and refer to read_data and create_box instead 2017-08-10 15:12:56 -04:00
Axel Kohlmeyer 2a7d2dee36 add more strict checking of data when parsing molecule files to detect format errors 2017-08-10 14:49:51 -04:00
Steve Plimpton f68c6254d4 Merge pull request #611 from akohlmey/final-tweaks 
More tweaks for stable release
 2017-08-10 08:02:55 -06:00
Giacomo Fiorin da01be7c18 More robust change from initial to target restraint centers in Colvars 2017-08-10 09:22:53 -04:00
Axel Kohlmeyer 146aa4cdbd fall back to wget when curl is not available 2017-08-10 09:05:23 -04:00
Axel Kohlmeyer 2f3747eb6e we need to override compiler flags in lib/voronoi/Install.py 
The default compiler flags in voro++'s config.mk file do not include
-fPIC, which makes it incompatible with building the shared object for
the python wrapper.
 2017-08-10 08:34:46 -04:00
Axel Kohlmeyer 2bc6ad80d4 avoid writable string and deprecated implicit conversion warning 2017-08-10 07:45:21 -04:00
Axel Kohlmeyer f9a515efd3 add some remarks about makefile settings on windows 2017-08-10 07:24:24 -04:00
Axel Kohlmeyer 5b55744209 fix a header line formatting issue 2017-08-10 07:21:39 -04:00
Axel Kohlmeyer 0dc3cbaa8a Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability" 
This reverts commit 4e97b57508.
 2017-08-10 06:51:57 -04:00
Axel Kohlmeyer ce62c41252 when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once 2017-08-10 06:47:26 -04:00
Axel Kohlmeyer 4e97b57508 remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability 2017-08-10 05:46:42 -04:00
Steve Plimpton 7f437d7690 Merge pull request #609 from akohlmey/doc-changes-for-stable 
Final tweaks and doc changes for stable release
 2017-08-09 17:37:35 -06:00
Axel Kohlmeyer 77a628e4ef make the deprecation warning nicer looking 2017-08-09 19:13:40 -04:00
Axel Kohlmeyer f01103dd08 correctly use the term CUDA (instead of Cuda) when not referring to the KOKKOS device flag (which is Cuda) 2017-08-09 19:08:23 -04:00
Axel Kohlmeyer 81f4d7ecb5 rework section 4 (Packages) in the manual to match Install.py scripts 2017-08-09 19:07:20 -04:00
Axel Kohlmeyer 210a77c5a0 add a deprecation warning to pair style meam and make the reax one consistent with it 2017-08-09 16:36:51 -04:00
Trung Nguyen 3e9b41c6b7 Added references to GPU package citations 2017-08-09 10:09:40 -05:00
Axel Kohlmeyer 6780c73907 restore mpic++ makefile to resolve regression test failure 2017-08-09 07:10:08 -04:00
Axel Kohlmeyer be25a7d9a4 updated comment for fix neb by steve 2017-08-08 20:37:20 -04:00