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b95cf658c7
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remove faulty line of code, left in by accident
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2018-01-16 14:10:46 -05:00 |
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709ce8a230
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Merge branch 'neigh-identical-check' into couple-simple
# Conflicts:
# src/create_bonds.cpp
# src/delete_atoms.cpp
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2018-01-16 14:09:21 -05:00 |
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2ad823ffd4
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correct check for identical requests
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2018-01-16 14:08:18 -05:00 |
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8d37c89cb6
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different bug fix for create_bonds, delete_atoms neigh list issue
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2018-01-16 11:32:37 -07:00 |
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21ff4407ab
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update of COUPLE/simple examples
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2018-01-16 10:48:38 -07:00 |
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e798cdf31f
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Merge pull request #771 from stanmoore1/reax_example
Add ReaxFF Example
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2018-01-16 09:05:36 -07:00 |
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97dd812647
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Merge pull request #769 from rbberger/cmake_compilation_fixes
CMake compilation fixes
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2018-01-16 09:04:04 -07:00 |
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e07a6d1e34
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Merge pull request #768 from akohlmey/collected-doc-fixes
collected documentation fixes
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2018-01-16 09:03:45 -07:00 |
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6e37272c9d
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Merge pull request #764 from akohlmey/improved-variable-error-reporting
Improved error messages when defining or evaluating variables
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2018-01-16 09:02:20 -07:00 |
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6bd6e62767
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Merge pull request #763 from stanmoore1/kk_neighlist
Enhance Kokkos Neighbor lists
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2018-01-16 09:01:15 -07:00 |
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57dd6c78c1
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Merge pull request #761 from stanmoore1/kk_snap
Kokkos version of Pair SNAP and ZBL
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2018-01-16 09:00:52 -07:00 |
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9e413bf57a
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Merge pull request #760 from akohlmey/info-coeffs
New "coeffs" keyword added to "info" command
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2018-01-16 09:00:34 -07:00 |
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b374813104
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Add reax example
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2018-01-16 08:50:30 -07:00 |
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72b479d42e
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Add missing return value in pair_snap_kokkos
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2018-01-15 11:01:07 -07:00 |
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a5998179bf
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Fix issues with Kokkos skip lists
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2018-01-15 08:23:39 -07:00 |
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f37f4f0041
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support more cases where the variable name is reported on errors
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2018-01-14 17:56:03 -05:00 |
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d2983caad4
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CMake: limit visibility of COLVARS lepton library headers
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2018-01-14 18:01:19 +01:00 |
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2b7c233791
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Simplify change to CMake build for USER-COLVARS
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2018-01-14 08:44:50 +01:00 |
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9e35e76b8c
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Fix issues in Kokkos npair_halffull and npair_skip
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2018-01-13 21:32:59 -07:00 |
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7a78875911
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Fix issues in Kokkos pair snap and zbl
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2018-01-13 21:31:11 -07:00 |
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1cfc3118cc
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CMake: remove BUILD_SHARED_LIBS requirement from PYTHON package
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2018-01-13 22:17:23 +01:00 |
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23e8fb0542
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Update CMake build for USER-COLVARS
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2018-01-13 21:57:24 +01:00 |
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72eb2dab52
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Add missing math.h header
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2018-01-13 20:41:05 +01:00 |
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52d3e98f3b
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Fix issue in npair_skip_kokkos
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2018-01-12 15:45:24 -07:00 |
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6e3acce3be
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Relax restriction in neighbor.cpp
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2018-01-12 15:44:11 -07:00 |
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1ec54827d6
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Add Kokkos halffull neighbor list capability
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2018-01-12 15:41:59 -07:00 |
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61ebf6265a
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address some formatting/markup issues reported by Nandor Tamaskovics
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2018-01-12 12:50:02 -05:00 |
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190cc78034
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add dummy doc files for not-yet-implemented features
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2018-01-12 12:29:03 -05:00 |
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5863f115dd
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correctly escape 'a_ ' text, which is not a reference unlike 'a_b '
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2018-01-12 12:26:50 -05:00 |
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75d259f5ee
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improve PDF reader compatibility for the created PDF file.
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2018-01-12 12:00:53 -05:00 |
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3b1b9a2cbf
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replace non-ASCII quotation marks with ASCII equivalent
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2018-01-12 11:30:27 -05:00 |
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26917280be
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state name of the affected variable in error messages where possible
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2018-01-11 15:01:08 -05:00 |
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45674e6cd3
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Add Kokkos skip list capability
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2018-01-11 10:07:44 -07:00 |
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22d2d1cdf3
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Fix issue in pair_snap_kokkos memory_usage
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2018-01-11 10:01:34 -07:00 |
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0d7bee40ae
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Add newline at end of pair_snap_kokkos_impl.h
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2018-01-11 09:41:37 -07:00 |
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db1ed32a51
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Fix minor issues in pair_snap_kokkos
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2018-01-11 09:39:53 -07:00 |
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d7d087ae67
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Fix issue with peratom energy/virial in pair_snap_kokkos
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2018-01-10 10:20:40 -07:00 |
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92e2df74c1
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Fix bug in Kokkos peratom energy/virial with newton on
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2018-01-10 10:20:12 -07:00 |
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2047ae76e3
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Move compute_bi outside of j-loop
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2018-01-09 17:05:57 -07:00 |
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4adbb882b3
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Temper SNAP output
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2018-01-09 17:05:34 -07:00 |
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275c08453f
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Add Kokkos versions of pair_style snap and zbl
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2018-01-09 17:03:49 -07:00 |
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91107cc1f3
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add a "coeffs" keyword to the info command for debugging "All XXX coeffs are not set" errors.
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2018-01-09 12:47:33 -05:00 |
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1bd9e175e9
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Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
Collected bugfixes and updates for the next patch release
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2018-01-08 09:20:18 -07:00 |
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9e9cfe5869
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Merge pull request #754 from rbberger/cmake_kokkos_bugfix
CMake bugfixes for KOKKOS builds
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2018-01-08 09:16:43 -07:00 |
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85ff0c1e46
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Merge pull request #750 from stanmoore1/kk_fences
Add Kokkos thread fences to comm pack/unpack routines
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2018-01-08 09:16:16 -07:00 |
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cc9b6118b8
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Merge pull request #748 from stanmoore1/kk_docs
Update Kokkos docs
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2018-01-08 09:15:36 -07:00 |
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09bed0c09a
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Merge pull request #747 from stanmoore1/kk_reax_hist
Fix broken charge history in fix qeq/reax/kk
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2018-01-08 09:15:21 -07:00 |
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1b51efd6b8
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Merge pull request #744 from akohlmey/doc-update
Documentation build updates
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2018-01-08 09:15:02 -07:00 |
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8888b05b18
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Merge pull request #742 from rbberger/fix_python_move
Fix python/move
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2018-01-08 09:14:36 -07:00 |
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3bb8294f31
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Merge pull request #718 from timattox/USER-DPD_es_RNG
USER-DPD: External State RNG
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2018-01-08 09:13:11 -07:00 |
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