The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
-
Updated
Aug 10, 2023 - Python
#
dftbplus
Here are 5 public repositories matching this topic...
A python-based engine for computational chemistry calculations
-
Updated
Oct 2, 2023 - Python
CrewP is creeping with IO of computational electronic structure packages.
-
Updated
Apr 6, 2021 - Python
A plug-in for DFTB+ in a SEAMM flowchart
-
Updated
Dec 14, 2024 - Python
Improve this page
Add a description, image, and links to the dftbplus topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the dftbplus topic, visit your repo's landing page and select "manage topics."