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69a206f720
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add diskfree check to fix halt
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2020-03-09 16:23:20 -04:00 |
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072ce8947b
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list errors and warnings from fix halt
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2020-03-09 16:23:02 -04:00 |
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50c75b3538
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Merge branch 'master' into restart-consistency
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2020-03-09 13:41:35 -04:00 |
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903e33d86e
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Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h
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2020-03-09 10:33:04 -06:00 |
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d2986b7495
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update CMake presets
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2020-03-09 11:04:26 -04:00 |
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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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3be6347ad4
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Merge pull request #1924 from akohlmey/rename-user-meso
Rename USER-MESO package to USER-MESODPD
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2020-03-09 10:53:22 -04:00 |
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740717d114
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add false positives
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2020-03-09 10:00:14 -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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73186e4d26
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correction to molecule-ID-increment logic
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2020-03-08 16:06:49 -06:00 |
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d717eeba66
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Update molecule.rst
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2020-03-07 22:57:44 -07:00 |
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2304cdd30d
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let fix pour know about molecule template molecule IDs
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2020-03-07 21:58:47 -07:00 |
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21ae5ac533
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groups in molecule templates: docs
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2020-03-07 20:03:33 -07:00 |
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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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943540b015
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bugfix for extracting length of local data through python interface
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2020-03-07 10:19:03 -05:00 |
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b77837e3b0
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documentation file for the coul/slater styles
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2020-03-07 12:40:39 +01:00 |
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337cee7b49
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add groups to molecule templates
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2020-03-06 22:51:42 -07:00 |
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21e4d92507
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another memory correction
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2020-03-06 22:49:23 -07:00 |
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1110124627
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let 'fix deposit' know about molecule template molecule IDs
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2020-03-06 22:04:16 -07:00 |
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5c003b8db2
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let create_atoms know about molecule template molecule IDs
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2020-03-06 21:38:01 -07:00 |
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e71d298f65
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molecule template molecule IDs: error docs
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2020-03-06 20:40:34 -07:00 |
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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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ddc36973f0
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final reference info
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2020-03-06 14:55:52 +01:00 |
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a70aac2f24
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Merge pull request #74 from lammps/master
rebase
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2020-03-05 22:49:41 -07:00 |
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980ef8095a
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include USER-REACTION in "most" preset
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2020-03-05 22:57:17 -05:00 |
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bc8fa088be
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Merge pull request #1822 from jrgissing/bond/react-new-examples-and-package
Bond/react: new examples and repackage
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2020-03-05 22:49:53 -05:00 |
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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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8c48a27c1d
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fix another display issue in pair style srp docs
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2020-03-05 15:39:13 -05:00 |
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c38380afc2
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bugfix and small tweak for pair style srp docs
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2020-03-05 15:36:15 -05:00 |
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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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54a37aa4ef
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fix spelling issue
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2020-03-05 14:43:22 -05:00 |
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0fba0b1bc1
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handle empty build type
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2020-03-05 14:39:40 -05:00 |
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5a3a5d86d4
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reduce compiler warnings and avoid clash with KOKKOS
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2020-03-05 14:27:33 -05:00 |
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606eaf61f7
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Merge branch 'master' into fix_numerical_differentiation
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2020-03-05 09:58:50 -07:00 |
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36ec95c2f5
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fixed typo in numdiff example input
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2020-03-05 09:55:25 -07:00 |
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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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b0c6641f1b
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tweak compiler flags for Intel and GNU
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2020-03-05 10:16:38 -05:00 |
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1642bf5afc
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always skip deprecated C++ MPI interface
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2020-03-05 10:16:21 -05:00 |
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2e8aeaef46
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remove mentioning external tex files from contribution guide
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2020-03-05 09:21:01 -05:00 |
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d0160cc208
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Merge pull request #1915 from akohlmey/cpp-11-cmake-3.10
Require C++11 and CMake 3.10
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2020-03-05 09:14:46 -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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ae045e4445
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indented note block in fix_num_diff.rst
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2020-03-04 19:48:12 -07:00 |
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02bdccbae1
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added yyy to false positives
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2020-03-04 19:45:13 -07:00 |
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be138d368e
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Merge branch 'master' into fix_numerical_differentiation
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2020-03-04 19:11:39 -07:00 |
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