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5486896876
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Merge pull request #1350 from akohlmey/next-patch-release
Step version string for next patch release
patch_28Feb2019
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2019-02-28 17:56:51 -05:00 |
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14e6c126a8
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Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix
add command to compute the Dynamical Matrix
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2019-02-28 17:08:36 -05:00 |
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50fef541c2
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add x-ref
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2019-02-28 15:50:59 -05:00 |
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5fd033c0a2
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add one more false positive required by recent changes
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2019-02-28 15:49:48 -05:00 |
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1d2eab5e1b
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update attribution information in Package details documentation
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2019-02-28 15:26:36 -05:00 |
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7062bc862e
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remove third_order command and ASE based examples to be added in a new pull request
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2019-02-28 15:21:48 -05:00 |
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9298fe7868
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fix segfault and copy-n-modify issues with third order command
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2019-02-28 14:45:42 -05:00 |
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16946d8c6d
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integrate dynamical_matrix command into LAMMPS manual
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2019-02-28 14:45:07 -05:00 |
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286112ffbc
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count each force computation as one simulation step. this avoids accessing uninitialized data, too.
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2019-02-28 11:00:55 -05:00 |
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326a97624e
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Merge pull request #1317 from ornladios/adios2-master
USER-ADIOS package with ADIOS 2.x
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2019-02-27 17:24:12 -05:00 |
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80392224cd
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Merge pull request #1351 from ellio167/kim-2.0.1
Bump KIM API version to 2.0.1
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2019-02-27 17:21:30 -05:00 |
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b60f0f754c
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small tweaks to USER-ADIOS docs
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2019-02-27 17:18:08 -05:00 |
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6bd56c2a85
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update author attribution
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2019-02-27 17:08:13 -05:00 |
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a4e580879c
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Merge pull request #1347 from akohlmey/collected-small-fixes
Collected small fixes for the next patch release
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2019-02-27 17:02:21 -05:00 |
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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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6bf9c06a5a
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Step version string for next patch release
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2019-02-27 16:19:20 -05:00 |
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9cc7bea05d
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bugfix for changes in #1340
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2019-02-27 16:09:46 -05:00 |
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099b9baf0d
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update blob about providing a suitable e-mail contact in PR template
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2019-02-27 16:08:42 -05:00 |
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28f1ad9145
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update License section to unconditionally confirm GPL and LGPL licensing
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2019-02-27 16:08:41 -05:00 |
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f178cc0a73
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add template for help requests and generic issues
NOTE: the help request issue template actually asks people
to post to the lammps-users mailing list.
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2019-02-27 16:08:41 -05:00 |
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9185f28a12
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correct compute group/group documentation for use with EAM styles
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2019-02-27 16:08:41 -05:00 |
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229ded45ee
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pull request template update
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2019-02-27 16:08:41 -05:00 |
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ba320967a5
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fix variable delete bug reported in #1346
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2019-02-27 16:08:41 -05:00 |
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73401d02c0
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convert a couple of inputs from using pair style reax to reax/c
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2019-02-27 16:08:41 -05:00 |
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eb39866e87
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Merge pull request #1340 from akohlmey/bonus-data-checks
Bonus data checks and updates. Part 1
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2019-02-27 15:10:58 -05:00 |
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0efc3765f8
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add warning when writing incomplete data file due to bonus data
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2019-02-27 14:57:25 -05:00 |
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05774ed894
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Merge pull request #1315 from jan-janssen/patch-1
Adjust LAMMPS python module for compiling the shared library with CMake, which uses a different extension on MacOS X.
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2019-02-27 14:46:53 -05:00 |
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c4d081b507
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hide output to stderr when looking for adios-config. we only need the error status.
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2019-02-27 14:16:36 -05:00 |
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9bec93faa9
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update spell-checking false positives for USER-ADIOS package
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2019-02-26 19:51:18 -05:00 |
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9178b9446a
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remove trailing whitespace
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2019-02-26 19:50:50 -05:00 |
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36b8271e04
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Merge pull request #1348 from akohlmey/create-atoms-optimization
Optimization for create_atoms with regions (2nd attempt)
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2019-02-26 12:19:37 -05:00 |
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de29763d1a
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new attempt at the create_atoms optimization for small regions in large boxes
this passes the test input with the rotated lattice
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2019-02-25 17:11:54 -05:00 |
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394fd751d1
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Merge pull request #1344 from erozic/bugfix-library-scatter-subset
Fixed bug in lammps_scatter_atoms_subset...
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2019-02-22 15:10:33 -05:00 |
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d76569c033
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Merge pull request #1320 from eofetis/manual-pdf-support
Add support for Sphinx+PDF+MathJax
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2019-02-22 15:10:13 -05:00 |
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e6df92e65a
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Merge pull request #1011 from ellio167/kim-v2-update
KIM v2 update
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2019-02-21 20:06:59 -05:00 |
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e6a7c8b03b
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Merge pull request #1335 from donatas-surblys/langevin-tally-zero
correct fix langevin with tally yes zero yes
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2019-02-21 20:06:44 -05:00 |
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b38033bc59
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Fixed bug in lammps_scatter_atoms_subset...
- ids was ignored for the single-value integer arrays (e.g. type, id, ...)
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2019-02-21 01:07:46 +01:00 |
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3ad268739b
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Add dump adios to PDF build. Update example config with better documentation
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2019-02-20 17:02:48 -05:00 |
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a5f20305d4
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Add user-adios to PACKLIB and PACKEXT
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2019-02-20 16:28:51 -05:00 |
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2de01cef45
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Dump atom/adios and dump custom/adios command notifications
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2019-02-20 16:21:07 -05:00 |
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1179beb543
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Makefile build support for USER-ADIOS and build documentation
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2019-02-20 14:42:28 -05:00 |
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75fe967876
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remove fluff about adios in CMakeLists.txt.
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2019-02-20 09:02:24 -05:00 |
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9c52a37546
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PIMPL implementation of USER-ADIOS to hide internal data from style header file
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2019-02-20 09:02:24 -05:00 |
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a4b9542ba9
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remove personal runconf file. cleanup ADIOS2 xml config file for example
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2019-02-20 09:02:24 -05:00 |
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410d79d8b7
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Add an example for USER/adios based on the balance example
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2019-02-20 09:02:24 -05:00 |
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200fed9d4c
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Fix basic errors in USER-ADIOS code
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2019-02-20 09:02:24 -05:00 |
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24234d3a0b
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Fixed cmake build for ADIOS 2.x
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2019-02-20 09:02:24 -05:00 |
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8db88b1c02
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Added initial untested ADIOS 2.x code with cmake building problems
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2019-02-20 09:02:24 -05:00 |
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12bec9cbad
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Merge pull request #1339 from pmla/ptm-update
USER-PTM package update
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2019-02-18 19:43:31 +01:00 |
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9207b8814e
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Merge pull request #1341 from rbberger/cmake_detect_changes
Fixes part of issue #1278
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2019-02-18 08:18:47 +01:00 |
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