Zhiyi Wu

@harlor Thank you very much for the code review. I think the goal of the workflow is to promote best practices and more importantly to provide a simple example that...

@orbeckst Thank you very much for the review. I wonder if you mind giving a review of this, please? Thank you.

@orbeckst Would you mind having a look at this PR and giving me some advice, please? Thank you.

@orbeckst Thanks for the comment. Sorry, I'm a bit busy before BPS 2021 and will work on this when that part is finished.

@orbeckst I think the general structure could be ``` class AnalysisBase(): def __init__(self, units='kT', software='Gromacs', T=298, *args, **kwargs): self.T = T self.software = software self.unit = units self.file_list = []...

@orbeckst For full automatic analysis, the user run ``` wf = AnalysisBase() wf.run() ``` Which would read the data, subsample the data, do the estimate, plot and convergence analysis. The...

@orbeckst With regard to the logger. I wonder if you feel that it might be better to use f-sting? I saw some repo using it. So we can have the...

@orbeckst Thank you for the help. I think this PR is ready for review now.

@orbeckst Thank you very much for the review. I have addressed some comments and have replied to the other comments which I might need further guidance.

@orbeckst Many thanks for the review. I have addressed the comments and have raised some questions about some of the comments.