sci-chemistry / votca

Versatile Object-oriented Toolkit for Coarse-graining Applications

Official package sites : https://www.votca.org/ ·

v9999 :: 0 :: gentoo

Modified
License
Apache-2.0
USE flags
gromacs test

v2022 :: 0 :: gentoo

Modified
License
Apache-2.0
Keywords
amd64 x86 ~amd64-linux
USE flags
gromacs test

General

gromacs
Add support for gromacs file formats through sci-chemistry/gromacs
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)

python_single_target

python3_10
Build for Python 3.10 only
python3_8
Build for Python 3.8 only
python3_9
Build for Python 3.9 only

app-shells / bash : The standard GNU Bourne again shell

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / perl : Larry Wall's Practical Extraction and Report Language

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-libs / boost : Boost Libraries for C++

dev-libs / expat : Stream-oriented XML parser library

sci-chemistry / gromacs : The ultimate molecular dynamics simulation package

sci-chemistry / votca-csg : Votca coarse-graining engine

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

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / hdf5 : General purpose library and file format for storing scientific data

sci-libs / libint : Matrix elements (integrals) evaluation over Cartesian Gaussian functions

sci-libs / libxc : A library of exchange-correlation functionals for use in DFT

sci-libs / votca-tools : Votca tools library

app-shells / bash : The standard GNU Bourne again shell

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / perl : Larry Wall's Practical Extraction and Report Language

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-libs / boost : Boost Libraries for C++

dev-libs / expat : Stream-oriented XML parser library

sci-chemistry / gromacs : The ultimate molecular dynamics simulation package

sci-chemistry / votca-csg : Votca coarse-graining engine

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

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / hdf5 : General purpose library and file format for storing scientific data

sci-libs / libint : Matrix elements (integrals) evaluation over Cartesian Gaussian functions

sci-libs / libxc : A library of exchange-correlation functionals for use in DFT

sci-libs / votca-tools : Votca tools library

Repository mirror & CI · gentoo
Merge updates from master
Agostino Sarubbo · gentoo
sci-chemistry/votca: x86 stable wrt bug #846386
Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Agostino Sarubbo · gentoo
sci-chemistry/votca: amd64 stable wrt bug #846386
Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-chemistry/votca: fix python dep
Closes: https://bugs.gentoo.org/833818 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-chemistry/votca: fix deps
Bug: https://bugs.gentoo.org/833793 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Christoph Junghans · gentoo
sci-chemistry/votca: remove old
Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-chemistry/votca: version bump
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Christoph Junghans · gentoo
sci-chemistry/votca: initial import
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>