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Source: votca
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Nicholas Breen <nbreen@debian.org>
Build-Depends: bash-completion,
clang-format,
cmake,
debhelper-compat (= 13),
dh-python,
gromacs (>= 2024~),
libboost-all-dev,
libecpint-dev,
libeigen3-dev,
libexpat-dev,
libfftw3-dev,
libgromacs-dev (>= 2024~),
libgsl-dev,
libhdf5-dev,
libint2-dev,
librdkit-dev | architecture-is-big-endian,
libsqlite3-dev,
libxc-dev,
pkgconf,
pybind11-dev,
python3-h5py,
python3-lxml,
python3-numpy,
python3-pytest,
python3-rdkit | architecture-is-big-endian,
python3:any,
sphinx-common,
txt2tags
Build-Depends-Indep: doxygen,
gnuplot-nox | gnuplot,
graphviz,
pandoc,
python3-ipykernel,
python3-nbsphinx,
python3-recommonmark,
python3-sphinx,
python3-sphinx-rtd-theme
Standards-Version: 4.7.0
Rules-Requires-Root: no
Homepage: https://www.votca.org/
Vcs-Browser: https://salsa.debian.org/debichem-team/votca
Vcs-Git: https://salsa.debian.org/debichem-team/votca.git
Package: libvotca-dev
Section: libdevel
Architecture: any
Depends: libboost-filesystem-dev,
libboost-program-options-dev,
libboost-system-dev,
libvotca-2024 (= ${binary:Version}),
${misc:Depends}
Breaks: libvotca-csg-dev (<< 2022~),
libvotca-tools-dev (<< 2022~),
libvotca-xtp-dev (<< 2022~)
Replaces: libvotca-csg-dev (<< 2022~),
libvotca-tools-dev (<< 2022~),
libvotca-xtp-dev (<< 2022~)
Provides: libvotca-csg-dev, libvotca-tools-dev, libvotca-xtp-dev
Description: VOTCA molecular dynamics analysis - development files
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
is a modeling package for the analysis of molecular dynamics data, the
development of systematic coarse-graining techniques, and methods used for
simulating microscopic charge transport in disordered semiconductors.
.
This package contains header files and pkg-config files and templates
for VOTCA programs.
Package: libvotca-2024
Section: libs
Architecture: any
Multi-Arch: same
Depends: ${misc:Depends}, ${shlibs:Depends}
Description: VOTCA molecular dynamics analysis - shared libraries
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
is a modeling package for the analysis of molecular dynamics data, the
development of systematic coarse-graining techniques, and methods used for
simulating microscopic charge transport in disordered semiconductors.
.
libvotca contains VOTCA's coarse-graining and excitation transport
libraries.
Package: votca-data
Architecture: all
Built-Using: ${sphinxdoc:Built-Using}
Depends: bash (>= 4), ${misc:Depends}
Recommends: perl, python3:any, ${perl:Depends}, ${sphinxdoc:Depends}
Breaks: votca-csg-scripts (<< 2022~), votca-xtp (<< 2022~)
Replaces: votca-csg-scripts (<< 2022~), votca-xtp (<< 2022~)
Provides: votca-csg-scripts
Description: VOTCA molecular dynamics analysis - basis sets and scripts
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
is a modeling package for the analysis of molecular dynamics data, the
development of systematic coarse-graining techniques, and methods used for
simulating microscopic charge transport in disordered semiconductors.
.
This package contains architecture independent coarse-graining scripts
and basis sets.
Package: votca-tutorials
Architecture: all
Multi-Arch: foreign
Depends: bash (>= 4), ${misc:Depends}, ${python3:Depends}
Recommends: python3:any
Breaks: votca-csg-tutorials (<< 2022~), votca-xtp-tutorials (<< 2022~)
Replaces: votca-csg-tutorials (<< 2022~), votca-xtp-tutorials (<< 2022~)
Provides: votca-csg-tutorials, votca-xtp-tutorials
Description: VOTCA molecular dynamics analysis - tutorials
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
is a modeling package for the analysis of molecular dynamics data, the
development of systematic coarse-graining techniques, and methods used for
simulating microscopic charge transport in disordered semiconductors.
.
This package contains architecture independent tutorials.
Package: votca
Architecture: any
Depends: votca-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends}
Recommends: python3:any
Suggests: votca-tutorials
Breaks: votca-csg (<< 2022~), votca-tools (<< 2022~), votca-xtp (<< 2022~)
Replaces: votca-csg (<< 2022~), votca-tools (<< 2022~), votca-xtp (<< 2022~)
Provides: votca-csg, votca-tools, votca-xtp
Description: Molecular dynamics analysis - coarse-graining and charge transport
Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
is a modeling package for the analysis of molecular dynamics data, the
development of systematic coarse-graining techniques, and methods used for
simulating microscopic charge transport in disordered semiconductors.
.
Numerous molecular dynamics packages, including but not limited to
GROMACS, ESPREesSo, and LAMPPS, can be used together with VOTCA.
.
This package contains user programs for the coarse-graining toolkit (CSG)
and excitation transport toolkit (XTP).
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