Andrey Khavryuchenko himself

Computational chemistry in Python – action plan

My favourite scripting language is Python and there are quite few interesting projects done:

• PyMol – molecular visualization system on an open source foundation
• MMTK is an Open Source program library for molecular simulation applications.
• PyQuante is an open-source suite of programs for developing quantum chemistry methods.
• cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages.

PyQuante and MMTK are most suitable for the start of method framework.

Action plan:

1. Bootstrap PyQuante. It works out of the box, but some of its tests do not pass – have to check this out.
2. Do the same for MMTK.
3. Implement at least some gradients and force constants functionality for PyQuante and make sure geometry of simple molecules optimize to something reasonable
4. Dissect popular and not-so-popular QCh software packages to work within the framework above.
5. Compile a basis set and a control set of molecules to control and optimize precision of different modeling methods
6. Sum up, review and work out a new plan.