Quantum Chemistry Wrappers

[sheepforce]

We need wrappers, that take a "calculation type data structure" and writes input to QC software, runs them, and parses their results.

• ORCA
• Psi4
• Tinker
• MRCC

[sheepforce]

I started writing a very strongly typed wrapper typesystem, which tries to capture every quantum chemistry relevant input in the type system. This is a very complex task, which requires large amounts of code and thinking. The point to which i got is in commit e4b0e48. I will implement a very weak wrapper first, which basically takes a full input file for a specific program and uses ginger to replace only geometry, charge and multiplicity.