sci-libs / libxc

A library of exchange-correlation functionals for use in DFT

Official package sites : https://octopus-code.org/wiki/Libxc ·

Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by all the ETSF codes and also other codes. In Libxc you can find different types of functionals: LDA, GGA, hybrids, and mGGA (experimental). These functionals depend on local information, in the sense that the value of the potential at a given point depends only on the values of the density -- and the gradient of the density and the kinetic energy density, for the GGA and mGGA cases. It can calculate the functional itself and its derivative; for some functionals, higher-order derivatives are available. Libxc is written in C and has Fortran bindings. It is released under the LGPL license (v. 3.0). Contributions are welcome.

v5.1.7 :: 0 :: gentoo

Modified
License
MPL-2.0
Keywords
~amd64 ~amd64-linux ~x86
USE flags
fortran test

v5.1.6 :: 0 :: gentoo

Modified
License
MPL-2.0
Keywords
amd64 ~amd64-linux ~x86
USE flags
fortran test

v5.1.4 :: 0 :: gentoo

Modified
License
MPL-2.0
Keywords
amd64 ~amd64-linux ~x86
USE flags
fortran test

v5.1.0 :: 0 :: gentoo

Modified
License
MPL-2.0
Keywords
amd64 x86 ~amd64-linux
USE flags
fortran test

General

fortran
Add support for fortran
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)

virtual / fortran : Virtual for Fortran Compiler

virtual / fortran : Virtual for Fortran Compiler

sci-chemistry / votca-xtp : Votca excitation and charge properties module

821907
sci-libs/libxc-5.1.6: stablereq
827334
sci-libs/libxc-5.1.6: fails tests
Repository mirror & CI · gentoo
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Sam James · gentoo
sci-libs/libxc: add 5.1.7
Signed-off-by: Sam James <sam@gentoo.org>
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Sam James · gentoo
sci-libs/libxc: Stabilize 5.1.6 amd64, #821907
Signed-off-by: Sam James <sam@gentoo.org>
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Agostino Sarubbo · gentoo
sci-libs/libxc: amd64 stable wrt bug #816219
Package-Manager: Portage-3.0.20, Repoman-3.0.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
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Jakov Smolić · gentoo
sci-libs/libxc: Version bump to 5.1.6
Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
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Jakov Smolic · gentoo
sci-libs/libxc: Remove old 5.1.1
Closes: https://bugs.gentoo.org/772893 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
Jakov Smolic · gentoo
sci-libs/libxc: Bump to 5.1.4
Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
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Repository mirror & CI · gentoo
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Jakov Smolic · gentoo
sci-libs/libxc: Remove old
Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: Sam James <sam@gentoo.org>
Sam James · gentoo
sci-libs/libxc: Stabilize 5.1.0 amd64, #770406
Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
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Sam James · gentoo
sci-libs/libxc: Stabilize 5.1.0 x86, #770406
Signed-off-by: Sam James <sam@gentoo.org>
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Jakov Smolic · gentoo
sci-libs/libxc: Fix broken symlink
Closes: https://bugs.gentoo.org/771120 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
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Jakov Smolic · gentoo
sci-libs/libxc: Bump to 5.1.1
Closes: https://github.com/gentoo/gentoo/pull/18454 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
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Jakov Smolic · gentoo
sci-libs/libxc: Remove old
Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
Jakov Smolic · gentoo
sci-libs/libxc: Fix broken symlink
Closes: https://bugs.gentoo.org/766941 Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
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Jakov Smolic · gentoo
sci-libs/libxc: Bump to 5.1.0
Closes: https://github.com/gentoo/gentoo/pull/19179 Suggested-by: Horea Christian <chr@chymera.eu> Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
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Aaron Bauman · gentoo
sci-libs/libxc: drop old EAPI=5
Signed-off-by: Aaron Bauman <bman@gentoo.org>
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Agostino Sarubbo · gentoo
sci-libs/libxc: x86 stable wrt bug #685046
Package-Manager: Portage-2.3.99, Repoman-2.3.22 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
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Alexey Sokolov · gentoo
sci-libs/libxc: update homepage
Package-Manager: Portage-2.3.99, Repoman-2.3.22 Signed-off-by: Alexey Sokolov <sokolov@google.com> Signed-off-by: Aaron Bauman <bman@gentoo.org>
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Mikle Kolyada · gentoo
sci-libs/libxc: amd64 stable wrt bug #685046
Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.62, Repoman-2.3.11 RepoMan-Options: --include-arches="amd64"
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Christoph Junghans · gentoo
sci-libs/libxc: initial import for sci overlay
Package-Manager: Portage-2.3.49, Repoman-2.3.10 Signed-off-by: Christoph Junghans <junghans@gentoo.org>