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16bf916dd0
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Merge pull request #1616 from akohlmey/fixes-for-stable
Collected small fixes for stable release
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2019-08-05 16:48:50 -04:00 |
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97501f0946
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Fix typo
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2019-08-05 14:59:40 -04:00 |
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51ba9bd520
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Bugfix for Colvars library (update to version 2019-08-05)
Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
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2019-08-05 14:14:33 -04:00 |
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0774e92ece
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use KIM-API 2.1.2 consistently with CMake and conventional build system
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2019-08-03 06:40:31 -04:00 |
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11198e9d29
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Merge pull request #1607 from giacomofiorin/colvars-update
Update Colvars to version 2019-08-01
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2019-08-02 10:43:13 -04:00 |
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52e2db44a1
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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
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2019-08-01 15:15:58 -04:00 |
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2b288bc9e0
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add missing mode keyword for substitution
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2019-07-30 16:53:27 -04:00 |
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882b2301bb
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handle shared library extension on macosx for plumed runtime build
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2019-07-30 16:48:50 -04:00 |
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2d93a713e2
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Merge branch 'master' into collected-small-changes
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2019-07-30 14:14:11 -04:00 |
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3fdadb5875
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add configuration for linking VTK 7.1 on Ubuntu 18.04
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2019-07-30 06:02:47 -04:00 |
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7ab7691c51
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update PLUMED support to version 2.5.2
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2019-07-30 05:57:57 -04:00 |
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6833d6def6
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Merge branch 'master' into kim-simulator-models
# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
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2019-07-29 20:43:10 -04:00 |
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0f10c55c1c
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avoid recursive header inclusion
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2019-07-26 17:26:59 -04:00 |
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d59737299c
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whitespace cleanup
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2019-07-24 16:02:49 -04:00 |
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be86db9dd9
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Update /lib/kim stuff
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2019-07-23 21:06:02 -05:00 |
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320be3bcef
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undo changes to poems library and package as they fail regression testing
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2019-07-22 14:22:36 -04:00 |
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68626f577b
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Merge branch 'master' into improve-include-consistency
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2019-07-12 19:59:56 -04:00 |
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e832b5d50b
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make clang++ happy when trying to compile the GPU library
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2019-07-12 15:42:16 -04:00 |
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06dcc9e283
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
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2019-07-09 14:50:00 -04:00 |
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46a9772a6d
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Minor clean-up
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2019-07-05 12:12:29 -05:00 |
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d07a49aeea
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add missing prototypes
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2019-07-05 11:37:21 -04:00 |
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49f27573a7
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Fixed a bug in lj96 involving missing the special_lj factor
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2019-07-03 23:44:33 -05:00 |
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e63fe1fe84
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please POEMS library in namespace POEMS and remove "using namespace" from headers
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2019-07-04 00:09:01 -04:00 |
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42c31227d9
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continuing to clean up include file lists
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2019-07-01 15:59:16 -04:00 |
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39f5b8c734
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transform POEMS library to conform to IWYU conventions
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2019-07-01 04:16:00 -04:00 |
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ea2e73119d
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Update Kokkos library in LAMMPS to v2.9.00
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2019-06-28 11:23:24 -06:00 |
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8c3d18520d
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add missing include needed on ppc64le
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2019-06-26 10:45:31 -06:00 |
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2f29bd29f4
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Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid
Enable neighbor build on the device for pair hybrid substyles
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2019-06-17 14:12:40 -04:00 |
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b3f4e2055e
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Merge pull request #1438 from giacomofiorin/colvars-update
Update Colvars library to version 2019-04-26
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2019-05-06 12:08:50 -04:00 |
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7e00acce53
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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
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2019-04-30 13:46:37 -04:00 |
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8145c5028d
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Fix OpenCL compilation errors due to bad comments in macros
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2019-04-30 00:44:12 -04:00 |
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4a4297591e
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Did some more cleanups
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2019-04-17 12:04:31 -05:00 |
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1f43efc111
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Cleaned up the changes in Device and the base class of the pair styles
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2019-04-17 00:09:49 -05:00 |
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c55009a0ac
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Enabled neighbor list build on the device with pair_style hybrid and hybrid/overlay
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2019-04-16 23:30:25 -05:00 |
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c52a330a79
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update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script
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2019-04-04 14:19:53 -04:00 |
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265ad4512d
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add sanity check on plumed pre-installed path location
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2019-04-04 13:18:27 -04:00 |
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1696432e82
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resolve conflict between src/STUBS/mpi.h and lib/message/cslib/src/STUBS_MPI/mpi.h
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2019-04-03 01:00:53 -04:00 |
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9d0e518cc5
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Updates for kim-api-2.0.2 release
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2019-03-28 15:35:22 -05:00 |
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2f20581b29
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Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
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2019-03-25 13:15:45 -04:00 |
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cd6b23d104
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explicitly request OpenCL version 1.2 compatibility when compiling GPU package kernels for OpenCL
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2019-03-22 09:50:31 -04:00 |
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741a7fe630
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final touches to support compiling with libcurl transparently
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2019-03-19 15:40:49 -04:00 |
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b628e3b1b6
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Update openkim.org urls in various places
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2019-03-06 10:26:03 -06:00 |
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54e5c76333
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Bump KIM API version to 2.0.1
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2019-02-27 15:50:08 -06:00 |
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e95cf4e917
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Some various doc updates for kim-api support
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2019-02-14 13:38:28 -06:00 |
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333154633b
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Merge branch 'master' into kim-v2-update
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2019-02-14 13:29:50 -06:00 |
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9ac908f05f
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switch download server for voro++ from LBL to download.lammps.org, which seems much more reliable
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2019-02-13 09:53:20 -05:00 |
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773476634b
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Update Kokkos library in LAMMPS to v2.8.00
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2019-02-08 08:50:26 -07:00 |
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927dc262b2
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Update CMake & Install.py for KIM API v2
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2019-02-06 23:41:45 -06:00 |
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d677335b23
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Merge remote-tracking branch 'lammps/master' into kim-v2-update
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2019-02-03 12:45:44 -06:00 |
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a9b0fb9e9d
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Some adjustments to kim Install.py
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2019-02-03 12:43:48 -06:00 |
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