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a8dbb3a172
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Remove incorrect error check in ReaxFF
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2022-02-11 13:39:24 -07:00 |
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ea94095bf6
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Change email in docs
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2022-02-11 12:51:47 -05:00 |
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ecd072a286
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address spelling issues
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2022-02-11 09:03:59 -05:00 |
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1f6c4089bd
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remove some more dead code in CG-DNA package
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2022-02-11 07:41:09 -05:00 |
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397889e697
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Modifications to virial addon contributions
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2022-02-10 19:55:23 -07:00 |
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97cf345528
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don't allow exceptions to "escape" a destructor
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2022-02-10 21:13:26 -05:00 |
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0658abbdd4
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silence possible warnings about missing files on "make clean-all"
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2022-02-10 21:10:34 -05:00 |
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72026a58bf
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make certain that "offset" is always initialized
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2022-02-10 21:05:12 -05:00 |
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7152231a10
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plug memory leak
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2022-02-10 20:56:51 -05:00 |
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8fe8a667b6
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update create.f with changes from NIST database
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
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2022-02-10 20:45:16 -05:00 |
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560c543e69
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add extra communication of special neighbors when using angle constraints
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2022-02-10 20:44:39 -05:00 |
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d750ef4890
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simplify
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2022-02-10 20:39:36 -05:00 |
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c5e6650924
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import bugfixes for crashes and memory leaks in MSM kspace style from develop
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2022-02-10 20:36:35 -05:00 |
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c32dca2009
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avoid failures with "most" presets
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2022-02-10 20:11:27 -05:00 |
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10373ea5c9
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avoid failures with "most" presets
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2022-02-10 20:11:00 -05:00 |
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4ea4bee30c
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apply virtual and override keywords consistently
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2022-02-10 16:55:35 -05:00 |
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61ff5250ee
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add extra communication of special neighbors when using angle constraints
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2022-02-10 16:17:56 -05:00 |
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e94854d54f
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always initialize arrays with extra grid points for non-periodic to support switching with change_box
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2022-02-10 15:57:41 -05:00 |
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9b1a267d85
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fix another memory grid deallocation bug. delete before number of levels changes
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2022-02-10 15:32:07 -05:00 |
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ab1e68eb42
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fix memory access bug with changing box volume/grid
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2022-02-10 14:41:25 -05:00 |
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4d5bb08ead
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make searching for python interpreter and development version futureproof and more consistent
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2022-02-10 14:41:25 -05:00 |
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60d03f34cc
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update create.f with changes from NIST database
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
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2022-02-10 14:41:25 -05:00 |
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6366972ef4
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remove dead code and reduce compiler warnings
# Conflicts:
# src/RIGID/fix_rigid_small.cpp
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2022-02-10 14:41:09 -05:00 |
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44ded1c1fe
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Reorder fields init in IntelBuffer ctor
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2022-02-10 14:19:51 -05:00 |
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df00d2225a
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Remove unused variable
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2022-02-10 14:13:55 -05:00 |
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75f32a60a5
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Add missing curly braces
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2022-02-10 14:13:43 -05:00 |
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c2ef4425c6
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Update doc/utils/check-styles.py
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2022-02-10 12:02:23 -05:00 |
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08b16f1f23
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Prevent GTest and GMock from being installed
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2022-02-10 11:27:32 -05:00 |
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a17a45c761
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Fix large number of sign-compare warnings
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2022-02-10 11:19:13 -05:00 |
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4f36dad942
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Removed the bogus loop in numdiff and manually se the factors in numdiff.
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2022-02-10 11:51:03 +01:00 |
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efa5db4c58
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ELECTRODE package
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2022-02-10 11:33:38 +01:00 |
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439aabc7b1
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Merge branch 'develop' of https://github.com/lammps/lammps into amd_hip_opt
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2022-02-09 14:26:33 -05:00 |
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ce83ca1efd
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Merge pull request #3117 from akohlmey/collected-small-changes
Collected small changes
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2022-02-08 20:21:46 -05:00 |
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861195130c
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incorporate suggested changes to github action from @rbberger
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2022-02-08 12:08:28 -05:00 |
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4d6fcb3a8b
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Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
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2022-02-08 16:46:23 +01:00 |
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9ed13157eb
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Added examples/cij_nvt/in.lj* changes to make Git happy.
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2022-02-08 16:42:33 +01:00 |
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9833e5bc66
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Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
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2022-02-08 16:40:52 +01:00 |
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75727ed5af
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comment out minimal run test outside of CMake/CTest
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2022-02-07 20:52:12 -05:00 |
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8e2581042e
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remove unused local variables
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2022-02-07 20:30:36 -05:00 |
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78cf0365e6
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bugfixes
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2022-02-08 02:13:42 +01:00 |
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b01716472b
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Merge branch 'develop' into collected-small-changes
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2022-02-07 19:59:10 -05:00 |
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b75c306543
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Merge pull request #3035 from rbberger/kokkos_unittests
Add force style tests for Kokkos OpenMP
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2022-02-07 19:57:09 -05:00 |
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2445f85dde
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Merge branch 'develop' into collected-small-changes
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2022-02-07 17:08:03 -05:00 |
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044ada9f2b
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update googletest library to current snapshot
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2022-02-07 16:46:32 -05:00 |
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e4b5245f4d
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Merge pull request #3116 from akohlmey/build-kokkos-staticlib
Build KOKKOS package updates for Python module and Windows compatibility
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2022-02-07 16:36:46 -05:00 |
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35a4c0f501
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skip tests that fail with Kokkos+OpenMP
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2022-02-07 16:15:32 -05:00 |
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2dfeb96fda
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Merge pull request #3115 from rbberger/pylammps_update
PyLammps update
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2022-02-07 15:09:10 -05:00 |
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093c54d8ed
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update to use settings from upstream
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2022-02-07 14:42:07 -05:00 |
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a7084c8fdb
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Merge remote-tracking branch 'origin/develop' into kokkos_unittests
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2022-02-07 13:04:59 -05:00 |
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ba89ad546a
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Tried to make the fusion with Aidan Thomps modification of compute_born + several headers issues (essentially adding override flag to virtual methods)
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2022-02-07 00:12:27 +01:00 |
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