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1e573bd557
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when compiling LAMMPS in a git checkout, embed and print git branch and revision info into the executable
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2019-03-05 08:35:53 -05:00 |
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bc4a80d9e8
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Merge pull request #1354 from akohlmey/collected-small-fixes
Collected small fixes and updates for the next patch release
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2019-03-05 00:55:36 -05:00 |
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fa7b5ecfa3
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disable chimet array in pair style smtbq, which was never set anywhere
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2019-03-05 00:45:40 -05:00 |
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6ed8fbbd51
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handle uninitialized data access issues and out-of-bounds access for single element calculations
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2019-03-04 18:01:55 -05:00 |
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0d1524526a
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work around the remaining variable length array cases. fix an off-by-one error, too.
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2019-03-04 17:26:55 -05:00 |
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ab0c35be93
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Commit JT 030419
- correction of pair_spin calculations
- corrects an error between i and ii lists in single/pair calc.
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2019-03-04 08:04:11 -07:00 |
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849e52040a
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Merge branch 'clean-master2' of github.com:julient31/lammps into bfo_spin
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2019-03-04 07:51:12 -07:00 |
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f0ec2e3279
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refactoring of global and local hyper, including amended doc pages
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2019-03-01 18:47:34 -07:00 |
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5ecbb8bd01
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fix int vs. bigint issue and add NULL file pointer check to dynamical_matrix
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2019-03-01 09:46:13 -05:00 |
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30ee2f3d78
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avoid windows portability issues with int32_t
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2019-03-01 09:37:38 -05:00 |
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0f0a65bb48
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plug small memory leak in USER-ADIOS
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2019-03-01 09:37:33 -05:00 |
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d8845b6817
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Added initialization of the entire num_bonds and num_hbonds arrays
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2019-03-01 13:13:11 +01:00 |
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87a243203b
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Removed pair_granular.cpp/h from src directory
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2019-02-28 16:46:21 -07:00 |
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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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47b0c77dd9
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replace variable length arrays with std::vector
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2019-02-28 17:53:50 -05:00 |
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fbc9cf8354
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fix huge memory leak
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2019-02-28 17:53:17 -05:00 |
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c555f7e2ed
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update permissions
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2019-02-28 17:52:53 -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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eea30c5b76
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half-bond lists and no bond migration for local hyper
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2019-02-26 16:17:31 -07:00 |
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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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