sci-chemistry/erkale (science)

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Description:
ERKALE is a quantum chemistry program used to solve the electronic structure of atoms, molecules and molecular clusters. It was developed at the University of Helsinki, and is currently developed at Aalto University. The main use of ERKALE is the computation of x-ray properties, such as ground-state electron momentum densities and Compton profiles, and core (x-ray absorption and x-ray Raman scattering) and valence electron excitation spectra of atoms and molecules.
Homepage:
https://github.com/susilehtola/erkale
License:
GPL-2

Versions

Version EAPI Keywords Slot
0_p20220106 8 ~amd64 0

Metadata

Description

Maintainers

Upstream

Raw Metadata XML
<pkgmetadata>
	<maintainer type="person">
		<email>rei4dan@gmail.com</email>
	</maintainer>
	<maintainer type="project">
		<email>sci-chemistry@gentoo.org</email>
		<name>Gentoo Chemistry Project</name>
	</maintainer>
	<longdescription lang="en">
ERKALE is a quantum chemistry program used to solve the electronic
structure of atoms, molecules and molecular clusters. It was developed at
the University of Helsinki, and is currently developed at Aalto University.

The main use of ERKALE is the computation of x-ray properties, such as
ground-state electron momentum densities and Compton profiles, and core
(x-ray absorption and x-ray Raman scattering) and valence electron
excitation spectra of atoms and molecules.
</longdescription>
	<upstream>
		<remote-id type="github">susilehtola/erkale</remote-id>
	</upstream>
</pkgmetadata>

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USE Flags

Flag Description 0_p20220106
openmp ⚠️

Manifest

Type File Size Versions
DIST erkale-0_p20220106.tar.gz 45625969 bytes 0_p20220106
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