search

Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
176 stars 47 forks source link

Switch to DFTBplus-developed ASE calculator for DFTB+ code #220

Closed Andrew-S-Rosen closed 1 year ago

Andrew-S-Rosen commented 1 year ago

This is a bit of a stretch goal at the moment, but long-term we should switch over from using ASE's DFTB+ calculator to the DFTB+ ASE calculator developed by the DFTB+ team here. Since it's new, there are likely bugs that need to be sorted out. The benefit is that it's maintained by the DFTB+ team and has a cleaner input syntax that is less prone to silly typos.

Andrew-S-Rosen commented 1 year ago

Closing for now because the project is not very active and there are no docs.