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1f109b0db2
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update unittest for lammps_config_has_mpi() change
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2021-02-17 15:50:45 -05:00 |
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0c34810518
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lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
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2021-02-17 15:29:33 -05:00 |
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db841dd412
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correct return value when no packages are installed
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2021-02-17 15:28:44 -05:00 |
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1552b0d1d6
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update/correct documentation for changes to the STUBS library and its implications
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2021-02-17 15:19:24 -05:00 |
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61585b1eb6
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make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library
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2021-02-17 15:02:02 -05:00 |
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742eebec2d
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support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
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2021-02-16 20:22:18 -05:00 |
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f929e57261
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avoid loading mpi4py if the LAMMPS executable has been built without MPI
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2021-02-16 14:38:03 -05:00 |
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286a15c452
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Merge pull request #2604 from akohlmey/collected-small-changes
Correct a few small issues
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2021-02-16 14:32:31 -05:00 |
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57b630acbb
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update documentation for building the manual with PIP_OPTIONS settings
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2021-02-16 12:32:37 -05:00 |
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b37ae4aea6
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propagate PIP_OPTIONS change to CMake doc build module
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2021-02-16 12:26:59 -05:00 |
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395f6f6107
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Merge branch 'master' into collected-small-changes
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2021-02-16 12:16:14 -05:00 |
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4fdc7a1362
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Merge pull request #2602 from ellio167/fixup_kim_cmake
Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
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2021-02-16 12:15:44 -05:00 |
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4af8de3287
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Merge pull request #2600 from jrgissing/bond/react-same-type-initiators-fix
bond/react: same-type initiators fix
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2021-02-16 12:14:22 -05:00 |
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f6454dce64
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Merge pull request #2601 from rbberger/update_python_docs
Fix docs of python module after refactor
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2021-02-16 12:07:20 -05:00 |
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e7a37877c0
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apply changes to doc Makefile to limit the impact of SNL network config changes
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2021-02-16 11:40:25 -05:00 |
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7b943948ea
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Point users to the LAMMPS GitHub Releases page for downloading archives
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2021-02-16 06:51:50 -05:00 |
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515da32215
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Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
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2021-02-15 16:00:47 -06:00 |
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d256614c9f
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Fix docs after PR #2592
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2021-02-15 13:19:25 -05:00 |
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91f74cf956
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permissions!
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2021-02-13 20:48:31 +00:00 |
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a60853cca6
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memory leak
introduced in recent 'create atoms' feature
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2021-02-13 14:39:28 -05:00 |
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2aa326c827
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bond/react: same-type initiators fix
previously, if/when a reaction happens could depend on the order of listed initiator atoms, if they have the same type, in some cases
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2021-02-12 10:56:48 -05:00 |
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d371278765
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correct dump style cfg label generation
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2021-02-11 07:54:28 -05:00 |
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16004e8f45
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Merge pull request #2587 from akohlmey/next-patch-version
Step version strings for next patch release
patch_10Feb2021
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2021-02-10 21:30:20 -05:00 |
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8eb79cf329
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Merge pull request #2596 from lammps/create-bonds-bugs
fix issues with multiple uses of create_bonds command
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2021-02-10 20:35:55 -05:00 |
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5c415a1ba3
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use neighbor->nrequest to be safer, since neighbor->nlist may be larger
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2021-02-10 20:14:19 -05:00 |
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697f82c145
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whitespace
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2021-02-10 18:40:25 -05:00 |
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cb7e68644f
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fix issues with multiple uses of create_bonds command
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2021-02-10 16:21:25 -07:00 |
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11d99d9513
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Merge pull request #2545 from akohlmey/citation-refactor
Refactor citation handling in LAMMPS
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2021-02-10 18:19:21 -05:00 |
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f8a5991416
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rearrange output a little bit
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2021-02-10 17:43:18 -05:00 |
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6adcb4f5b9
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Merge pull request #2594 from lammps/voigt-doc
Voigt documentation
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2021-02-10 15:08:11 -05:00 |
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95a4ac157b
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update a few more comments
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2021-02-10 14:27:17 -05:00 |
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006de01c05
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update false positives list for spell checking
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2021-02-10 12:20:04 -05:00 |
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6c1f1df7e2
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Merge pull request #2592 from akohlmey/fix-python-issues
Fix a few python module/interface issues with python2.x
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2021-02-10 12:02:19 -05:00 |
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5fecd9ed72
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more Voigt clarifications
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2021-02-10 09:58:53 -07:00 |
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761527e563
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clarified Voigt ordering and non-Voigt ordering for virial[6]
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2021-02-10 09:55:28 -07:00 |
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11341a5b66
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enforce documented Python version requirement for MLIAP with Python
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2021-02-10 08:57:14 -05:00 |
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bbb355b1f5
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check error status of calls to Python and if they failed print error and terminate
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2021-02-10 00:29:39 -05:00 |
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71139ffc9c
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change version strings to 10 Feb 2021
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2021-02-09 21:34:08 -05:00 |
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2dd3b368cd
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do not install mliap python support for python 2.x
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2021-02-09 20:57:08 -05:00 |
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fff1c0c9a7
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rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
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2021-02-09 20:56:33 -05:00 |
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2beef8580a
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Merge pull request #2589 from akohlmey/check-python-version-match
Add version check for liblammps vs. python module
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2021-02-09 16:22:20 -05:00 |
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cc8d435502
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Merge pull request #2591 from akohlmey/collected-small-changes
Correct some inconsistencies
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2021-02-09 15:09:12 -05:00 |
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903433d9dd
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use datetime module to convert string date to numeric date
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2021-02-09 14:22:37 -05:00 |
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62a152e4a2
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get version number from package version instead of rewriting the __init__.py file
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2021-02-09 14:13:18 -05:00 |
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e7bcd1ea43
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must purge python/build folder so we don't inherit outdated files
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2021-02-09 14:12:43 -05:00 |
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f92e07185b
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initialize arrays for per-level gridcomm buffers to NULL
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2021-02-09 13:21:04 -05:00 |
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418135667f
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address a whole bunch of spelling issues that suddenly popped up.
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2021-02-09 12:38:46 -05:00 |
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653c296246
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document __version__ module member and version check
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2021-02-09 12:29:14 -05:00 |
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65affd6f12
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Merge branch 'master' into check-python-version-match
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2021-02-09 11:44:29 -05:00 |
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e706f75d17
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fix permissions
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2021-02-09 11:44:26 -05:00 |
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