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8af9d40392
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Update DOI resolver
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
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2020-03-12 16:53:24 +09:00 |
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e9f5b8246a
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whitespace fixes
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2020-03-10 15:18:00 -04:00 |
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5ffc12ffc0
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Merge remote-tracking branch 'github/master' into collected_small_fixes
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2020-03-10 15:16:07 -04:00 |
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b9ff623c16
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Merge pull request #1920 from jguenole/fire-debug
fire bug fix to avoid crashes due to lost atoms
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2020-03-10 15:08:58 -04:00 |
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7b7ca000b3
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Merge pull request #1922 from weinbe2/snap-scratch
SNAP optimizations - hierarchical parallelism, scratch memory, data layout transformations
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2020-03-10 15:07:46 -04:00 |
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9d7b15631d
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Add contributing author
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2020-03-10 09:20:54 -06:00 |
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4e31d622ce
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Whitespace and comment cleanup
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2020-03-10 09:11:29 -06:00 |
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a0fb7c812c
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Merge branch 'master' into collected_small_fixes
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2020-03-09 10:53:42 -04:00 |
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a6086c279b
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rename USER-MESO package to USER-MESODPD and update related files and folders
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2020-03-09 09:48:49 -04:00 |
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536e7a969a
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silence compiler warning and provide extra comment about optimization
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2020-03-09 09:17:49 -04:00 |
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45902772b7
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Merge branch 'minimizer' of github.com:yafshar/lammps into collected_small_fixes
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2020-03-09 09:15:40 -04:00 |
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475b7dc4f4
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provide access to number of local data rows for fixes
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2020-03-07 10:58:35 -05:00 |
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6f1d913e7e
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simplify library interface code to extract peratom or local data from computes
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2020-03-07 10:57:51 -05:00 |
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a3eee419a1
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minor optimization, avoiding double computation and extra communication
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2020-03-06 09:01:28 -06:00 |
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21f2ec3a25
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Merge branch 'master' into bond/react-new-examples-and-package
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2020-03-05 20:08:19 -07:00 |
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1fb54c307c
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Merge pull request #1918 from akohlmey/collected-small-fixes
Collected small fixes for the next patch
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2020-03-05 15:16:50 -05:00 |
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fb3a8f5bb1
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Merge pull request #1909 from giacomofiorin/colvars-update
Update Colvars to version 2020-02-27
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2020-03-05 10:18:01 -05:00 |
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1ee67c20d9
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comments
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2020-03-05 11:57:01 +01:00 |
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ca89c460bf
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remove space
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2020-03-05 11:49:02 +01:00 |
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022dd4a4e4
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special v evaluation to limite dtv each time v is zeroed
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2020-03-05 11:39:48 +01:00 |
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27fdbfa8a1
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minor modification of halfstepback with correct dt
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2020-03-05 10:49:39 +01:00 |
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ab51ae854e
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require C++11 to compile LAMMPS
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2020-03-04 14:28:47 -05:00 |
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3ca93f10b3
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don't run atof() on a NULL pointer in case a potential file has an empty line
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2020-03-04 14:00:52 -05:00 |
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cd61cfe8c7
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SNAP optimizations, taking advantage of improved data layouts, scratch memory, and hierarchical parallelism.
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2020-03-03 13:02:04 -05:00 |
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3eeb7547b5
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step version string for next patch and stable version
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2020-03-03 07:25:18 -05:00 |
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7be004512f
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Update Colvars to version 2020-02-27
This update contains several small new features or usability improvements.
Descriptions and authorship information can be accessed from the pull
requests listed below.
Allow setting sigma parameter directly for metadynamics
https://github.com/Colvars/colvars/pull/325
Remove default values for lowerWall and upperWall legacy keywords
https://github.com/Colvars/colvars/pull/324
biasActualColvar option to bypass extended-Lagragian for a bias
https://github.com/Colvars/colvars/pull/321
Flexible restart-reading
https://github.com/Colvars/colvars/pull/320
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2020-02-27 19:55:31 -05:00 |
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d242051c8e
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Merge pull request #1898 from akohlmey/next_lammps_version
Update version info for next release candidate
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2020-02-27 14:38:08 -05:00 |
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6e7e365981
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Merge pull request #1888 from lammps/release-preparation
Documentation and Build script and Info updates for stable release
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2020-02-27 13:23:08 -05:00 |
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704207f3c8
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Finalize Kokkos on error exit
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2020-02-27 08:51:02 -07:00 |
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2d2cb46dc0
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move release date
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2020-02-27 08:58:09 +01:00 |
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fe1ac99ae7
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bond/react: docs tweak
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2020-02-26 20:08:58 -07:00 |
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7bd3215226
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Merge pull request #1894 from stanmoore1/kk_snap_chunk
Make Kokkos pair SNAP chunksize variable user-settable
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2020-02-26 15:27:37 -05:00 |
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275626a1de
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re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
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2020-02-26 13:57:11 -05:00 |
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49b07a2360
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Keep original chunksize value set by user in case atom count changes
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2020-02-26 09:42:59 -07:00 |
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a828facbd8
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Merge pull request #1900 from akohlmey/couple-lammps-plugin
Example for loading LAMMPS as a plugin from a shared library
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2020-02-26 10:40:24 -05:00 |
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37e6fd1bae
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Merge pull request #1901 from stanmoore1/compea_neigh
Change compute entropy/atom to use occasional neigh list
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2020-02-26 10:39:37 -05:00 |
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dcb83d41af
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Merge pull request #1899 from agiliopadua/thole
Added safeguard to thole pair styles
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2020-02-26 07:44:04 -05:00 |
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e766518062
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Merge pull request #1896 from pmla/user-ptm-group-fix
Apply compute group correctly for compute ptm/atom
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2020-02-26 07:28:01 -05:00 |
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f81b963a8a
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more strict argument checking and initializing output data to zero
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2020-02-26 13:12:39 +01:00 |
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526c9a548f
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need to set single_enable to 0 after single() was removed
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2020-02-26 12:58:10 +01:00 |
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91c31da576
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remove trailing whitespace
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2020-02-26 12:52:21 +01:00 |
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e083f38c59
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Merge pull request #1892 from sef43/master
temper timeout synchronization fix
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2020-02-25 13:26:30 -05:00 |
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4180b4a7d6
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add example to COUPLE folder demonstrating loading LAMMPS as a plugin.
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2020-02-25 19:07:49 +01:00 |
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eb51511ddf
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Change compute entropy/atom to use occasional neigh list
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2020-02-25 10:48:00 -07:00 |
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7acba4584d
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added group2ID
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2020-02-25 18:05:36 +01:00 |
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00137765a8
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Delete fix_propel_self.h
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2020-02-25 17:17:13 +01:00 |
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cdfb1d5026
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Delete fix_propel_self.cpp
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2020-02-25 17:16:59 +01:00 |
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6956dc1a33
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Added safeguard to thole pair styles
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2020-02-25 16:50:49 +01:00 |
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26f11f19a7
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update LAMMPS version string
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2020-02-25 15:04:56 +01:00 |
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3168c1116f
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fixed group selection
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2020-02-25 14:16:21 +01:00 |
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