Release of signac-flow version 0.5

I am pleased to announce the release of signac-flow version 0.5!

Taking the feedback from the community to heart, we have attempted to further shrink the overhead required to develop new workflows for signac projects. In particular, we have reduced the amount of boiler plate code required to interface with a FlowProject implementation.

As described in the completely overhauled documentation, to setup a new project, simply execute the $ flow init command, which by default generates one single module, which looks similar to this:

# project.py
from flow import FlowProject

class Project(FlowProject):

    def __init__(self, *args, **kwargs):
        super(Project, self).__init__(*args, **kwargs)


if __name__ == '__main__':
    MyProject().main()

We interface with the project on the command line through the MyProject().main() function. Executing the script as shown above, will launch the following interface:

$ python project.py
usage: project.py [-h] {status,next,run,script,submit} ...

This interfaces now integrates functionalities that were previously provided by multiple individual scripts. This also means that it is much easier to implement multiple workflows for one common data space.

We very much welcome any kind of feedback and please let us know of any questions you may have. For the complete set of of updates, please see the changelog.