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polysimtools
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pysimm
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Commit History
Commits on Jun 26, 2022
switched optimisation method (fire -> cg)
AlleksD
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fb33814
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corrected path.join usage
AlleksD
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de3ad43
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Merge pull request #27 from sibo/stable
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AlleksD
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Commits on Jun 14, 2022
lammps install reference the Nov 2019 release
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sibo
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Delete Examples/14_rnd_walk_ladder directory
sibo
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Merge branch 'polysimtools:stable' into stable
sibo
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Commits on Jun 8, 2022
Delete Examples/12_rnd_walk_ladder directory
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AlleksD
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Commits on May 24, 2022
getter of chemical element of a particle (if exists) is added
AlleksD
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Commits on Mar 2, 2022
Merge pull request #30 from sibo/patch-2
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AlleksD
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Merge pull request #31 from polysimtools/1.1.5-rc
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AlleksD
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Merge branch 'stable' into 1.1.5-rc
AlleksD
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Commits on Feb 28, 2022
Merge branch 'exmpls_cleanup' into '1.1.5-rc'
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Alexander Demidov
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08f44d4
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necessary bug fixes in Gasteiger implementation
AlleksD
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2438f63
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Commits on Feb 8, 2022
Rollback LAMMPS version to Mar-2020
AlleksD
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Commits on Feb 7, 2022
Version # update
AlleksD
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Commits on Jan 20, 2022
changed interaction with user's .bashrc file
AlleksD
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Commits on Jan 19, 2022
minor code standard corrections
AlleksD
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Commits on Jan 14, 2022
More consistent settings, fix some typos
AlleksD
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133dab7
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Code cleanup
AlleksD
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Code cleanup
AlleksD
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Commits on Jan 13, 2022
np.matrix -> np.ndarray in all instances
AlleksD
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Commits on Jan 12, 2022
default molecular geometry optimizer fire -> cg
AlleksD
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39c6bba
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moar Dockerfile improvements, making it running also in Jupyter-lab mode
AlleksD
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Commits on Jan 6, 2022
Restructured Dockerfile with updated versions of simulation programs
AlleksD
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scipy added
AlleksD
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examples cleanup and shorten their length (where possible)
AlleksD
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Commits on Jan 4, 2022
changed depreciated as_dcm() to as_matrix()
sibo
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4c370c0
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Commits on Dec 31, 2021
Rename Examples/12_rnd_walk_ladder/run.py to Examples/14_rnd_walk_ladder/run.py
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sibo
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Rename Examples/12_rnd_walk_ladder/pim_unit.lmps to Examples/14_rnd_walk_ladder/pim_unit.lmps
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sibo
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Update NbTMS_H2_tacticity.py
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sibo
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Merge branch 'polysimtools:stable' into stable
sibo
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Commits on Dec 14, 2021
Recover the lost restart logic in MC-MD app.
AlleksD
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Commits on Nov 17, 2021
Update README.md
AlleksD
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Typos in main README.md
Alexander Demidov
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Update README.md
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Alexander Demidov