Running NWChemEx

Although could be made possible, NWChemEx usually does not run in the same way as other conventional quantum chemistry packages do: obtaining all calculation settings from a text input file. To increase the flexibility of setting calculation routes and facilitate post-processing of calculation results, we recommend running NWChemEx with Python scripts. Once the NWChemEx package is successfully compiled, the python bindings of all the C++ modules are generated with the tool cppyy. An example of running an SCF calculation with the Python bindings can be found in NWChemEx/tests/test_python.py. We encourage our users to write their own python scripts for the special needs in their calculations.