NumFOCUS small grant for Python 3 support

NumFOCUS Foundation

We have generously been awarded a small development grant by NumFOCUS to fully support Python 3. To do this Richard Gowers and Tyler Reddy will be hosted at Oliver Beckstein’s lab at Arizona State University in the summer for a week of hacking.

MDAnalysis started almost 10 years ago when Python was around version 2.4 and interfacing with existing C code was mostly done by writing C-wrappers that directly used CPython. This legacy code has hampered a speedy full transition to Python 3 and consequently MDAnalysis lags behind the rest of the scientific Python community in fully supporting Python 3. Although about 80% of code passes unit tests in Python 3, we urgently need to close the remaining 20% gap in order to support our user base and to safeguard the long term viability of the project.

In the meantime we are busy porting our last Python 2.7 only C-extension, the DCD Reader and Writer, to Cython. We now have a working Cython version that can be used without MDAnalysis, similar to our XTC and TRR readers. Only a clean up of the new Cython / DCD handling code and updated documentation is required. You can check our progress here.