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Pull requests: drorlab/pensa
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Update to MDAnalysis 2.8 and Python 3.10
#71
by martinvoegele
was merged Jan 27, 2025
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make extract_coordinates work with a single string as trajectory input
#69
by martinvoegele
was merged Jan 25, 2025
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Add explanations to docstrings of sorting and projecting functions.
#65
by martinvoegele
was merged Dec 1, 2024
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Added instruction to run bash scripts in readme for tutorial.
#63
by LMorlok
was merged Aug 7, 2024
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57 use the mdanalysis hydrogen bond module to calculate the bonds
#60
by martinvoegele
was merged Aug 4, 2024
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Bump numpy from 1.20 to 1.22.0
dependencies
Pull requests that update a dependency file
#55
by dependabot
bot
was closed Nov 27, 2023
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Change implementations of PCA, clustering methods and remove unnecessary pyemma importations
#53
by martinakaduc
was merged Aug 7, 2023
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[TICA]: Change implementation to deeptime library
#51
by martinakaduc
was merged Aug 4, 2023
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add an option to visualize avg values per residue
#41
by martinvoegele
was merged Oct 23, 2022
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37 add feature reader for nucleic acid torsions
#39
by martinvoegele
was merged Oct 14, 2022
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37 add feature reader for nucleic acid torsions
#38
by martinvoegele
was merged Sep 6, 2022
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