In Summer of 2017 my proposal to contribute to
Open Chemistry was selected for GSoC 2017. In particular I was contributing to
cclib, which is a parsing library for outputs from computational chemistry packages.
I am pursuing my Masters in Computational Chemistry, and have been using cclib for parsing calculations I run on GAMESS and Gaussian. I wrote my proposal for cclib due to familiarity with the library.
Contributions:
I had proposed to extend cclib's io features to include writers for the
Molden format files and the
wfx format files.
WFX files are used by
AIMALL program for AIM analysis.
Atoms in Molecules (AIM) theory is important to characterize individual atomic contributions to the overall stability of the molecule. Supporting a wfx writer bridges cclib and the AIMALL program.
Molden Format is used to interface to the
Molden program. Molden can currently read outputs from Gaussian, Gamess-US/UK and MOPAC and convert them to molden format. And there are scripts available to write Molden files from ADF, MOLPRO, MOLCAS, DALTON, Jaguar, Turbomole, etc.
However, supporting a Molden writer in cclib is an easier solution than depending upon multiple different scripts. Moreover, cclib constantly adds parsing support for new programs would all benefit from a single Molden writer.
My merged contributions related to the Molden writer, and misc patches can be seen
here.
One more PR related to the wfx writer is under review. The PR can be viewed
here.
Acknowledgements:
I am very thankful to my mentors
Adam Tenderholt and
Karol Langner for their help throughout the term.
Working with them I learnt a great deal about using git more properly, certain good programming practices in python and writing code which others can understand.
Thanks a lot guys :D
Also, passively watching over other discussions happening on github was a good exposure to other concepts of computational chemistry I have so far not used in my research. So thanks to Eric, and other cclib'ers for their insightful discussions.