For each project analyzed, create a DataFrame including metadata for files created like:
(preliminary, rough working list)
file created, what is it, what made it? (plot, EnsembleAnalysis results, project paths)
datatype of the file (csv, svg, pdf, etc)
file name/path
project analyzed
analysis type
After all projects are analyzed, write out each project DataFrame to a final Manifest CSV.
Return and log the location of the saved manifest.
Additionally, reorganize the directory structure for analysis output. For instance, given one directory as input to save all results under, automatically nest the EnsembleAnalysis results and plots within subdirectories for each respective project.
For the automated dihedrals workflow specifically, split up total results DataFrame into a separate DataFrame for each dihedral atom group selection.
For each project analyzed, create a DataFrame including metadata for files created like: (preliminary, rough working list)
After all projects are analyzed, write out each project DataFrame to a final Manifest CSV. Return and log the location of the saved manifest.
Additionally, reorganize the directory structure for analysis output. For instance, given one directory as input to save all results under, automatically nest the EnsembleAnalysis results and plots within subdirectories for each respective project.
For the automated dihedrals workflow specifically, split up total results DataFrame into a separate DataFrame for each dihedral atom group selection.