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patch_30Oct2019
Commit Graph

881 Commits

Author SHA1 Message Date
Michael Brown
a0d74ca2ae Bug fix for gay-berne potential when mu != 1.0. 2019-10-27 22:31:00 -07:00
Axel Kohlmeyer
b631362137 Merge pull request #1735 from ndtrung81/gpu-mem-leak-init 
Gpu mem leak with init invoked multiple times
 2019-10-25 17:08:21 -04:00
Axel Kohlmeyer
e7cb2f4cac put back overly eager deleted code that is used without -DNDEBUG 2019-10-21 03:25:21 -04:00
Axel Kohlmeyer
08b55c4ca5 silence compiler warning 2019-10-20 19:00:54 -04:00
Axel Kohlmeyer
c144b1af71 fix typos 2019-10-20 18:42:22 -04:00
Axel Kohlmeyer
6767fa5604 update supported plumed library to version 2.5.3 2019-10-20 16:27:32 -04:00
Axel Kohlmeyer
67512f8afc remove bogus POEMS header files from AtC lib folder 2019-10-20 16:13:03 -04:00
Axel Kohlmeyer
b705525734 resolve unused parameter warnings in USER-ATC package 2019-10-20 13:36:06 -04:00
Trung Nguyen
86f644979c Updated pppm 2019-10-20 00:18:28 -05:00
Trung Nguyen
dfbee32575 Fixing issues with growing memory allocation with multiple init calls 2019-10-19 23:35:52 -05:00
Axel Kohlmeyer
f4fcd2a911 flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG 2019-10-19 09:50:07 -04:00
Axel Kohlmeyer
d684b70555 reduce compiler warnings in USER-AWPMD 2019-10-18 15:57:07 +02:00
Giacomo Fiorin
693e34b587 Print parsed compiler flags, some cosmetic changes for added consistency 2019-10-17 22:53:13 -04:00
Giacomo Fiorin
c578e4e7fc Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS 2019-10-17 22:48:57 -04:00
Giacomo Fiorin
b6af3c7ad0 Conventional make tweaks to handle Lepton C++11 requirement 2019-10-14 16:05:45 -04:00
Giacomo Fiorin
e04a18fc4f Upgrade Lepton library to version 2019-06-02 2019-10-14 16:05:45 -04:00
Axel Kohlmeyer
b72215fe02 add support for automated checksumming of downloaded sources to kim api conventional build 2019-08-16 12:43:37 -04:00
Ryan S. Elliott
42711245a2 bump kim-api to 2.1.3 2019-08-16 10:08:23 -06:00
Axel Kohlmeyer
16bf916dd0 Merge pull request #1616 from akohlmey/fixes-for-stable 
Collected small fixes for stable release
 2019-08-05 16:48:50 -04:00
Giacomo Fiorin
97501f0946 Fix typo 2019-08-05 14:59:40 -04:00
Giacomo Fiorin
51ba9bd520 Bugfix for Colvars library (update to version 2019-08-05) 
Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
 2019-08-05 14:14:33 -04:00
Axel Kohlmeyer
0774e92ece use KIM-API 2.1.2 consistently with CMake and conventional build system 2019-08-03 06:40:31 -04:00
Axel Kohlmeyer
11198e9d29 Merge pull request #1607 from giacomofiorin/colvars-update 
Update Colvars to version 2019-08-01
 2019-08-02 10:43:13 -04:00
Giacomo Fiorin
52e2db44a1 Update Colvars to version 2019-08-01 
One new feature (geometric path variables) and bugfixes.

Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276

Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272

Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261

Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259

Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
 2019-08-01 15:15:58 -04:00
Axel Kohlmeyer
2b288bc9e0 add missing mode keyword for substitution 2019-07-30 16:53:27 -04:00
Axel Kohlmeyer
882b2301bb handle shared library extension on macosx for plumed runtime build 2019-07-30 16:48:50 -04:00
Axel Kohlmeyer
2d93a713e2 Merge branch 'master' into collected-small-changes 2019-07-30 14:14:11 -04:00
Axel Kohlmeyer
3fdadb5875 add configuration for linking VTK 7.1 on Ubuntu 18.04 2019-07-30 06:02:47 -04:00
Axel Kohlmeyer
7ab7691c51 update PLUMED support to version 2.5.2 2019-07-30 05:57:57 -04:00
Axel Kohlmeyer
6833d6def6 Merge branch 'master' into kim-simulator-models 
# Resolved Conflicts:
#	src/KIM/kim_query.cpp
#	src/KIM/pair_kim.cpp
 2019-07-29 20:43:10 -04:00
Axel Kohlmeyer
0f10c55c1c avoid recursive header inclusion 2019-07-26 17:26:59 -04:00
Axel Kohlmeyer
d59737299c whitespace cleanup 2019-07-24 16:02:49 -04:00
Ryan S. Elliott
be86db9dd9 Update /lib/kim stuff 2019-07-23 21:06:02 -05:00
Axel Kohlmeyer
320be3bcef undo changes to poems library and package as they fail regression testing 2019-07-22 14:22:36 -04:00
Axel Kohlmeyer
68626f577b Merge branch 'master' into improve-include-consistency 2019-07-12 19:59:56 -04:00
Axel Kohlmeyer
e832b5d50b make clang++ happy when trying to compile the GPU library 2019-07-12 15:42:16 -04:00
Axel Kohlmeyer
06dcc9e283 Merge branch 'master' into improve-include-consistency 
# Conflicts:
#	src/USER-MESO/atom_vec_tdpd.cpp
 2019-07-09 14:50:00 -04:00
Trung Nguyen
46a9772a6d Minor clean-up 2019-07-05 12:12:29 -05:00
Axel Kohlmeyer
d07a49aeea add missing prototypes 2019-07-05 11:37:21 -04:00
Trung Nguyen
49f27573a7 Fixed a bug in lj96 involving missing the special_lj factor 2019-07-03 23:44:33 -05:00
Axel Kohlmeyer
e63fe1fe84 please POEMS library in namespace POEMS and remove "using namespace" from headers 2019-07-04 00:09:01 -04:00
Axel Kohlmeyer
42c31227d9 continuing to clean up include file lists 2019-07-01 15:59:16 -04:00
Axel Kohlmeyer
39f5b8c734 transform POEMS library to conform to IWYU conventions 2019-07-01 04:16:00 -04:00
Stan Moore
ea2e73119d Update Kokkos library in LAMMPS to v2.9.00 2019-06-28 11:23:24 -06:00
Christoph Junghans
8c3d18520d add missing include needed on ppc64le 2019-06-26 10:45:31 -06:00
Axel Kohlmeyer
2f29bd29f4 Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid 
Enable neighbor build on the device for pair hybrid substyles
 2019-06-17 14:12:40 -04:00
Axel Kohlmeyer
b3f4e2055e Merge pull request #1438 from giacomofiorin/colvars-update 
Update Colvars library to version 2019-04-26
 2019-05-06 12:08:50 -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
8145c5028d Fix OpenCL compilation errors due to bad comments in macros 2019-04-30 00:44:12 -04:00
Trung Nguyen
4a4297591e Did some more cleanups 2019-04-17 12:04:31 -05:00