alchemistry/alchemlyb: 0.7.0
- David Dotson
- Oliver Beckstein
- Dominik Wille
- Zhiyi Wu
- Ian Kenney
- shuail
- Hyungro Lee
- trje3733
- Victoria Lim
- Alexander Schlaich
- Irfan Alibay
- Jérôme Hénin
- Mohammad Soroush Barhaghi
- Pascal Merz
- Tom Joseph
- Wei-Tse Hsu
Publication date
July 2022
DOIAbstract
Release with bug fixes and new functionality. Highlights gmx parser now defaults to dropping NaN and corrupted lines (filter=True) #171 add a base class for workflows (PR #188) add filter function to gmx.extract to make it more robust (PR #183): can filter incomplete/corrupted lines (#126, #171) with filter=True. Fixed subsampling in statistical_inefficiency() when lower or step keywords are used (Issue #198, PR #199) All Changes See CHANGES for details
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