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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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59def25eb6
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tweak test epsilon for portability
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2022-02-05 16:08:43 -05:00 |
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d91c1ff1f0
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Merge pull request #3110 from stanmoore1/dump_balance
Fix issue in new dump balance command
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2022-02-05 15:56:17 -05:00 |
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a2ff443838
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Use utils::flush_buffers() in error.cpp and thermo.cpp
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2022-02-04 18:00:47 -05:00 |
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bae6526b5f
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Add missing doc entry
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2022-02-04 17:55:37 -05:00 |
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50a7d4e7fc
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Add utils::flush_buffers()
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2022-02-04 17:53:36 -05:00 |
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ea0f31c997
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Update SWIG library interface
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2022-02-04 17:43:17 -05:00 |
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f45663bfc2
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Simplify loop structure to fix issues
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2022-02-04 11:45:28 -08:00 |
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0ff3ee0227
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Add and use lammps_flush_buffers() in Python interface
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2022-02-04 10:42:22 -05:00 |
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293d529ee9
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Add lammps_flush_buffers() library function
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2022-02-04 10:40:05 -05:00 |
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c0bae49956
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simplify with new API and address coverity scan warning
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2022-02-04 07:28:59 -05:00 |
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c0ee491f18
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protect unconditional "#pragma GCC" with if defined(__GNUC__)
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2022-02-03 19:47:52 -05:00 |
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9bfd6375eb
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avoid triggering bogus make file target errors
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2022-02-03 18:00:34 -05:00 |
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7d0b4cc131
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make portable to cross-compiler
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2022-02-03 18:00:12 -05:00 |
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8fbaaffd3e
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remove incorrect scope
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2022-02-03 17:16:20 -05:00 |
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2137ad04fd
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remove non-portable custom (and unused) profiling support code
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2022-02-03 17:13:10 -05:00 |
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a56922edc9
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include PYTHON package in windows test build
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2022-02-03 16:55:26 -05:00 |
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75f389f70c
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Enable PyLammps unit test, require NumPy
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2022-02-03 16:24:43 -05:00 |
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22efbaf977
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Output Capture has to replace FD 1 to work properly in Jupyter
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2022-02-03 16:24:43 -05:00 |
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050ce421e9
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PyLammps: alternative OutputCapture using tempfiles
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2022-02-03 16:24:43 -05:00 |
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f804ea89b9
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skip force test requiring cp command
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2022-02-03 16:13:07 -05:00 |
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2a7823686d
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use introspection to check for Kokkos::OpenMP only when it is enabled
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2022-02-03 16:08:00 -05:00 |
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6bfb7a5521
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require OpenMP 4 or later for KOKKOS with OpenMP enabled
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2022-02-03 16:07:33 -05:00 |
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f550460ecd
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Update CMakeSettings.json
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2022-02-03 15:44:55 -05:00 |
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36c1db820f
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Add command styles to PyLammps auto-completion
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2022-02-03 15:44:55 -05:00 |
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41da32d7de
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Use modernized LAMMPS Python interface instead of output parsing for Atom properties
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2022-02-03 15:44:55 -05:00 |
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3ba85bc68d
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replace VLA with explicit new/delete
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2022-02-03 15:23:09 -05:00 |
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2627e404b0
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Add csforce field to numpy_wrapper detection
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2022-02-03 15:14:22 -05:00 |
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