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2fdadcfeb6
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include UNITS: metadata tag
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2022-02-12 10:01:20 -05:00 |
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0113346e54
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apply some pylint recommendations
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2022-02-12 10:01:01 -05:00 |
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3cca41b72e
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print help without arguments. clarify help message and argument names text
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2022-02-12 09:38:05 -05:00 |
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69d3b1ebf3
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output files are now named .eam.alloy
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2022-02-12 09:37:23 -05:00 |
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0f5fbf1c42
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update citation info format
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2022-02-12 09:36:53 -05:00 |
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06d4bb3faf
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set date dynamically
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2022-02-12 09:33:37 -05:00 |
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e9b11e3673
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Added Python version of Zhou04_create_v2.f: create_eam.py and eamDatabase.py in tools/eam_database
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2022-02-12 12:42:54 +01:00 |
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81587527fe
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Merge pull request #3120 from rbberger/collected_small_changes
Collected small changes
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2022-02-11 20:26:10 -05:00 |
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de08307aba
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Merge pull request #3124 from akohlmey/hide-factory-symbols
Reduce number of visible symbols in LAMMPS library by removing factory function templates from class definition
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2022-02-11 20:23:52 -05:00 |
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54f975ff52
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Merge pull request #3123 from stanmoore1/reax_error
Remove incorrect error check in ReaxFF
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2022-02-11 19:34:53 -05:00 |
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df02598fc1
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convert one more factory template
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2022-02-11 18:38:36 -05:00 |
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6a0e93a18a
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convert more style_creators to use local static functions
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2022-02-11 18:29:52 -05:00 |
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5ab9b46b67
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enable and apply clang-format
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2022-02-11 18:04:46 -05:00 |
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a4244eb7ff
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apply simplification suggested by @rbberger
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2022-02-11 17:57:30 -05:00 |
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04cff0b47b
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remove make factory function templates from class and make them static functions
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2022-02-11 16:00:12 -05:00 |
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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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d750ef4890
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simplify
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2022-02-10 20:39:36 -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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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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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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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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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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2548c49876
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use fmtlib for formatted output
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2022-02-05 17:01:47 -05:00 |
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8209ae9513
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fix optional argument parsing bug
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2022-02-05 17:01:13 -05:00 |
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