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a5c93e75a5
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ignore src/lmpgitversion.h
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2019-03-07 15:12:22 -05:00 |
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3bc815efe8
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fix a memory leak in fix bocs
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2019-03-07 15:11:33 -05:00 |
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9cb2a56194
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Remove deprecated Kokkos code
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2019-03-07 10:47:40 -07:00 |
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0edc588458
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Replace deprecated Kokkos capacity() with span()
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2019-03-07 10:23:17 -07:00 |
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f0e48931e4
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Remove deprecated KOKKO_HAVE macros
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2019-03-07 10:17:32 -07:00 |
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9408dd6e92
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use simpler way whether we are inside a git checkout in conventional build
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2019-03-06 18:41:43 -05:00 |
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9a6dc2ff11
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Removed several files that should not have been included
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2019-03-06 13:54:32 -07:00 |
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4a17cb3467
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Merge pull request #1357 from akohlmey/embed-git-revision
Embed git branch and revision info into LAMMPS class
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2019-03-05 23:31:16 -05:00 |
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c5a3b034ce
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implement various suggestions to improve the use of git information gathered
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2019-03-05 17:29:34 -05:00 |
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bfa950a7e9
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Added initialization for grown arrays
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2019-03-05 22:40:10 +01:00 |
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390fc873bc
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Merge pull request #1355 from julient31/bfo_spin
bugfix update for SPIN package
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2019-03-05 14:27:28 -05:00 |
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6b8a768f6c
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Merge pull request #1356 from akohlmey/address-user-smtbq-vla-issue
Address Variable-Length-Array issues, memory leaks, uninitialized data access issues in USER-SMTBQ
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2019-03-05 14:26:30 -05:00 |
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146e2f283a
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Better error handling in reaxc_forces
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2019-03-05 19:11:33 +01:00 |
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1c7d191988
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also print git version (if available) in multi-partition runs and in help message
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2019-03-05 09:03:12 -05:00 |
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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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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
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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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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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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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6bd56c2a85
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update author attribution
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2019-02-27 17:08:13 -05:00 |
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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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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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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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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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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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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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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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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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