Install

Start Julia and hit "]" to enter into pkg REPL, after that type

pkg> add registry add https://github.com/MatrixLabTools/PackageRegistry
pkg> add PotentialCalculation

Currently there are two backends, ORCA and Psi4. To do any calculation, you need to have at least one of these installed. With Psi4 you need to also load Psi4Calculator

Testing installation

pkg> test PotentialCalculation

checking for backends is made:

Search PATH for orca-executable, for ORCA backend
Trying to import psi4 python module

If either of these succeeds then that backend is tested.

Note

When doing calculations with ORCA you can specify orca-binary location and thus it is not necessary for it to be in PATH. Only testing need it to be in PATH. Also using ORCA to do parallel calculations (using ORCA with more than one core) requires explicit specification of orca-binary location.