science/py-gpaw 24.6.0_3 DragonFly

DFT and beyond within the projector-augmented wave method in chemistry

System: DragonFly
Repository: DPorts
Maintainer: [email protected] (as in FreeBSD)
License: GPLv3+
Categories: python, science
Package size: 4079.1 KiB, 27418.5 KiB installed

Description

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses plane-waves, atom-centered basis-functions or real-space uniform grids combined with multigrid methods.

In the other systems

System

Port

Version

DragonFly

science/py-gpaw

24.6.0_3

FreeBSD

science/py-gpaw

26.7.0

Install

Binary package:

pkg install py311-gpaw

From DPorts:

cd /usr/dports/science/py-gpaw && make install clean

Dependencies

Run dependencies 11

No port depends on this one.

Configuration

No options to configure.

Service scripts: none

Message after installing

You installed GPAW, the system for DFT computations in quantum
chemistry.

In order to use this package you most likely need to also install
science/gpaw-setups that contains data files for electronic
configurations for many elements of the periodic table.