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lammps
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Commits on Sep 10, 2021
Add more atom fields in numpy_wrapper and correct csforce size
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Return None in case of null pointer
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Add omega field to numpy_wrapper detection
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Improve MPI support in PyLammps
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d09851e
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fix PyLammps parser issue with parsing info command output
akohlmey
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4eeb90d
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Commits on Aug 6, 2021
Catch ValueError instead of base exception
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Commits on Jul 27, 2021
Merge pull request #2848 from akohlmey/collected-small-changes
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update some version strings for library and python APIs
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add python interface with optional numpy support for lammps_gather_bonds()
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458253b
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Commits on Jul 23, 2021
remove dead code
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fd3be61
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Merge branch 'master' into fix-external-python-support
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implement setting per-atom virial from numpy array (thanks to stackoverflow)
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check energy and virial per atom arrays for correct size
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Commits on Jul 22, 2021
implement numpy wrapper for setting per-atom energy. virial not yet implemented
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python interface for per-atom data for fix external
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Commits on Jul 17, 2021
support setting global virial for fix external from python
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add support for set_vector for fix external in c-library, python and unittest
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Commits on Jul 16, 2021
add support for setting global energy for fix external to python module
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expand library interface for fix external functionality
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small tweaks
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Commits on Jul 2, 2021
Merge branch 'master' into package-reorganization-step1
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Commits on Jul 1, 2021
rename "minimal" preset to "basic"
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Commits on Jun 30, 2021
bulk rename of remaining USER- packages
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Commits on Jun 29, 2021
rename USER-OMP to OPENMP
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rename MLIAP package to ML-IAP
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Commits on Jun 27, 2021
add lammps_kokos_finalize() support to various LAMMPS wrappers and document
akohlmey
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9a740a4
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Commits on Jun 4, 2021
Merge remote-tracking branch 'github/master' into collected-small-changes
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Commits on Jun 2, 2021
Remove unused sys.path
rbberger
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a1194e8
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Sync copies of pizza
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Add support for building wheels with pip
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Keep Python 2 code path
rbberger
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Remove pypar and non-functional commented code
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Commits on Jun 1, 2021
Remove MPI comments in gui.py
rbberger
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0aaad39
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Remove mentions of Pypar
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400b55e
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Fix typo in core.py
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