Simple-DFTD3¶

Reimplementation of the D3 dispersion correction. The s-dftd3 project aims to provide a user-friendly and uniform interface to the D3 dispersion model and for the calculation of DFT-D3 dispersion corrections.

homepage: https://dftd3.readthedocs.io

Available installations¶

Simple-DFTD3 version	Supported CPU targets	Supported GPU targets	EESSI version	Module
1.2.1	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`Simple-DFTD3/1.2.1-gfbf-2023a`
1.2.1	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`Simple-DFTD3/1.2.1-gfbf-2023b`