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Install

Install this package:

emerge -a sci-chemistry/erkale

If the package is masked, you can unmask it using the autounmask tool or standard emerge options:

autounmask sci-chemistry/erkale

Or alternatively:

emerge --autounmask-write -a sci-chemistry/erkale

Package Information

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

Metadata

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.

Maintainers

• Unknown (rei4dan@gmail.com) - Type: person
• Gentoo Chemistry Project (sci-chemistry@gentoo.org) - Type: project

Upstream

• Remote IDs:
  • github: susilehtola/erkale

<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>

Lint Warnings

• [Warning] USE flag 'openmp' in ebuild 0_p20220106 is not documented in metadata.xml
• [Error] Missing md5-cache for ebuild erkale-0_p20220106

USE Flags

Manage flags for this package: euse -i <flag> -p sci-chemistry/erkale | euse -E <flag> -p sci-chemistry/erkale | euse -D <flag> -p sci-chemistry/erkale

Manifest