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985fc86aa3
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use ev_init for kspace
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2019-03-13 17:55:30 +01:00 |
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ff2d8e55c9
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use ev_init for bonds
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2019-03-13 17:54:10 +01:00 |
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fbd600592b
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use ev_init for dihedrals
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2019-03-13 17:53:22 +01:00 |
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6e6f903818
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use ev_init for angles
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2019-03-13 17:51:41 +01:00 |
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c7af948dfc
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use ev_init for impropers
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2019-03-13 17:50:50 +01:00 |
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17c81295c2
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use ev_init for fixes
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2019-03-13 17:50:10 +01:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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3b234c167f
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USER-MEAMC: fix incomplete clearing of ev variables
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2019-03-13 13:53:10 +01:00 |
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c3acb3e4ef
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Merge pull request #1361 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2019-03-08 12:11:59 -05:00 |
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4e2ebf7feb
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Merge pull request #1352 from mkanski/reax_var_atoms
A partial fix for ReaxFF failure when the number of atoms increases during a simulation
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2019-03-07 15:44:15 -05:00 |
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2077df5465
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Merge pull request #1363 from stanmoore1/kk_deprecated
Remove deprecated code in KOKKOS package
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2019-03-07 15:42:58 -05:00 |
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e62746ef27
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protect group command against options that require unavailble properties resulting in segfaults
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2019-03-07 15:38:23 -05:00 |
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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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4e632d1b79
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implement another suggestion from @junghans
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2019-03-06 17:32:08 -05:00 |
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2918dae87e
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correct variable name and path to find the local .git folder
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2019-03-06 17:12:41 -05:00 |
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fe56cf04bc
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simplify the detection of whether the source folder is checked out from a local git repo
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2019-03-06 17:04:14 -05:00 |
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436e02aa6e
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small corrections/clarifications to the pull request template
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2019-03-06 16:59:17 -05:00 |
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c0ce8591e7
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Merge pull request #1358 from ellio167/kim-link-update
Update openkim.org urls in various places
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2019-03-06 12:22:12 -05:00 |
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b628e3b1b6
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Update openkim.org urls in various places
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2019-03-06 10:26:03 -06:00 |
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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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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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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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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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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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