Automated Solvation Shell Analysis#227

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cadeduckworth wants to merge 115 commits into

automated-solvation-shell

Commits on Sep 15, 2022

Commits on Oct 20, 2022

Initial adding of automation functionality to dihedral.py
cadeduckworth
committed
moved directory_paths function to reside within the DihedralAnalysis class to test possible ways to call automation-related functions
cadeduckworth
committed

Commits on Oct 22, 2022

Commits on Oct 23, 2022

Commits on Nov 12, 2022

added the option to save the DihedralAnalysis results DataFrame as csv files in provided parent directory
cadeduckworth
committed

Commits on Nov 18, 2022

Merge branch 'develop' into automated-dihedral-analysis
orbeckst
authored

Commits on Dec 14, 2022

Commits on Dec 15, 2022

Commits on Dec 17, 2022

Commits on Jan 8, 2023

Commits on Jan 15, 2023

cleanup and remove workflows base module/move to new PR
cadeduckworth
committed

Commits on Apr 6, 2023

name top-level automated solvation function and complete addition to workflows registry/registry docs
cadeduckworth
committed