SolvationAnalysis - v0.4.1

Unpin scipy to fix dependency resolution.

Scientific Software - Peer-reviewed - Python
Published by orionarcher about 2 years ago

SolvationAnalysis - v0.4.0

This includes improved plotting and visualization capabilities.

Scientific Software - Peer-reviewed - Python
Published by orionarcher about 2 years ago

SolvationAnalysis - v0.3.5

Update dependencies to pandas 2.2 due to bug with 2.1

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 2 years ago

SolvationAnalysis - v0.3.4

Small fix to allow arbitrary characters in solvent names

Scientific Software - Peer-reviewed - Python
Published by orionarcher almost 3 years ago

SolvationAnalysis - v0.3.3

This release makes minor changes to the requirement handling to better synchronize with the conda release.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.3.2

This adds plot_solvent_co_occurence, adds a coordination_vs_random property, and fixes authors in paper.md.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.3.1

Very small READme change.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.3.0

This release cleans up inconsistencies in the API, improves the documentation, and removes all hardlinks in the tutorials.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.2.0

This version finalizes improved documentation and adds a plotting module.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.1.5

This release includes a small bug fix in Residence time and improvements to the tutorials and documentation.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 3 years ago

SolvationAnalysis - v0.1.4

Residence and Networking modules added to analysis_library.py

Scientific Software - Peer-reviewed - Python
Published by orionarcher about 4 years ago

SolvationAnalysis - v0.1.3

Added two new tutorials and fixed an outstanding bug.

This release will also mint a Zenodo DOI.

Scientific Software - Peer-reviewed - Python
Published by orionarcher over 4 years ago

SolvationAnalysis - v0.1.2

New functionality: - co-occurrence matrix calculation and plotting - identify types of coordinating atoms - find percentage of free solvent

Bug fixes: - all AtomGroup.ids and ResidueGroup.resids changed to AtomGroup.ix and ResidueGroup.resindices

Scientific Software - Peer-reviewed - Python
Published by orionarcher almost 5 years ago

SolvationAnalysis - v0.1.2-beta

New functionality: - co-occurrence matrix calculation and plotting - identify types of coordinating atoms - find percentage of free solvent

Bug fixes: - all AtomGroup.ids and ResidueGroup.resids changed to AtomGroup.ix and ResidueGroup.resindices

Scientific Software - Peer-reviewed - Python
Published by orionarcher almost 5 years ago

SolvationAnalysis - v0.1.1

First release on pip.

Scientific Software - Peer-reviewed - Python
Published by orionarcher almost 5 years ago

SolvationAnalysis - v0.1.1-alpha

First release to pip to conclude GSoC.

Scientific Software - Peer-reviewed - Python
Published by orionarcher almost 5 years ago