The files used for the computational chemistry jobs automation with python workshop. Uses mongodb, fireworks and pyscf. Find more details on Facebook @ChemistryWithCode.
The recording can be found here.
The files used for the computational chemistry jobs automation with python workshop. Uses mongodb, fireworks and pyscf.
Jupyter Notebook
The files used for the computational chemistry jobs automation with python workshop. Uses mongodb, fireworks and pyscf. Find more details on Facebook @ChemistryWithCode.
The recording can be found here.