The first commit makes this module installable via "pip install ." after cloning, targeting the publishing in pypi. Basically, it credits the author, classifies the package and install requirements (in this case, numpy).
The second commit allows to parse a list of strings like ["--lig_1", "sample1", "--lig_2", "sample2", "--forcefield", "OPLS2005", "--system", "water"] into a Namespace that can be used to launch the Run, reusing the parser that already existed.
The first commit makes this module installable via "pip install ." after cloning, targeting the publishing in pypi. Basically, it credits the author, classifies the package and install requirements (in this case, numpy).
The second commit allows to parse a list of strings like
["--lig_1", "sample1", "--lig_2", "sample2", "--forcefield", "OPLS2005", "--system", "water"]into aNamespacethat can be used to launch theRun, reusing the parser that already existed.