acpype¶

A tool based in Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like CCPN and ARIA.

homepage: https://github.com/alanwilter/acpype

Available installations¶

acpype version	Supported CPU targets	Supported GPU targets	EESSI version	Module
2023.10.27	`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	`acpype/2023.10.27-foss-2023a`

Extensions¶

Overview of extensions included in acpype installations

acpype¶

`acpype` version	acpype modules that include it
2023.10.27	`acpype/2023.10.27-foss-2023a`