Source: gromacs
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Nicholas Breen <nbreen@debian.org>
Build-Depends: bash-completion,
               chrpath,
               cmake (>= 3.13),
               debhelper-compat (= 13),
               dh-python,
               libblas-dev,
               libboost-dev,
               libfftw3-dev,
               libhwloc-dev,
               liblapack-dev,
               libmuparser-dev (>= 2.3.4),
               lsb-release,
               mpi-default-bin,
               mpi-default-dev,
               pkgconf,
               python3-dev,
               python3-mpi4py,
               python3-networkx,
               python3-numpy,
               python3-pybind11,
               python3-pytest,
               zlib1g-dev
Build-Depends-Indep: doxygen,
                     furo,
                     ghostscript,
                     graphicsmagick,
                     graphviz,
                     mscgen,
                     python3-pygments,
                     python3-sphinx,
                     python3-sphinx-argparse,
                     python3-sphinx-copybutton,
                     python3-sphinx-inline-tabs,
                     python3-sphinxcontrib.autoprogram,
                     python3-sphinxcontrib.plantuml,
                     rdfind,
                     symlinks,
                     tex-gyre,
                     texlive-fonts-recommended,
                     texlive-latex-base,
                     texlive-latex-extra
Rules-Requires-Root: no
Standards-Version: 4.6.2
Vcs-Browser: https://salsa.debian.org/debichem-team/gromacs
Vcs-Git: https://salsa.debian.org/debichem-team/gromacs.git
Homepage: https://www.gromacs.org/

Package: gromacs
Architecture: amd64 arm64 mips64el ppc64el s390x loong64 ppc64 riscv64 sparc64
Depends: gromacs-data (= ${source:Version}),
         sse4.2-support [amd64],
         ${misc:Depends},
         ${shlibs:Depends}
Breaks: gromacs-mpich (<< 2021.1-2), gromacs-openmpi (<< 2021.1-2), gromacs-mpi (<< 2022~)
Replaces: gromacs-mpich (<< 2021.1-2), gromacs-openmpi (<< 2021.1-2), gromacs-mpi (<< 2022~)
Recommends: cpp, mpi-default-bin
Suggests: pymol
Description: Molecular dynamics simulator, with building and analysis tools
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 It is primarily designed for biochemical molecules like proteins and lipids
 that have a lot of complicated bonded interactions, but since GROMACS is
 extremely fast at calculating the nonbonded interactions (that usually
 dominate simulations) many groups are also using it for research on non-
 biological systems, e.g. polymers.
 .
 This package contains variants both for execution on a single machine, and
 using the MPI interface across multiple machines.

Package: gromacs-data
Architecture: all
Multi-Arch: foreign
Depends: libjs-mathjax, ${misc:Depends}
Recommends: gromacs
Description: GROMACS molecular dynamics sim, data and documentation
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 It is primarily designed for biochemical molecules like proteins and lipids
 that have a lot of complicated bonded interactions, but since GROMACS is
 extremely fast at calculating the nonbonded interactions (that usually
 dominate simulations) many groups are also using it for research on non-
 biological systems, e.g. polymers.
 .
 This package contains architecture-independent topology and force field
 data, documentation, man pages, and example files.

Package: libgromacs9
Architecture: amd64 arm64 mips64el ppc64el s390x loong64 ppc64 riscv64 sparc64
Multi-Arch: same
Section: libs
Depends: ${misc:Depends}, ${shlibs:Depends}
Description: GROMACS molecular dynamics sim, shared libraries
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 It is primarily designed for biochemical molecules like proteins and lipids
 that have a lot of complicated bonded interactions, but since GROMACS is
 extremely fast at calculating the nonbonded interactions (that usually
 dominate simulations) many groups are also using it for research on non-
 biological systems, e.g. polymers.
 .
 This package contains the shared library, libgromacs.

Package: libgromacs-dev
Architecture: amd64 arm64 mips64el ppc64el s390x loong64 ppc64 riscv64 sparc64
Section: libdevel
Depends: libfftw3-dev,
         libgromacs9 (= ${binary:Version}),
         ${misc:Depends},
         ${shlibs:Depends}
Recommends: gromacs-data
Suggests: mpi-default-bin,
          mpi-default-dev,
          zlib1g-dev
Description: GROMACS molecular dynamics sim, development kit
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 It is primarily designed for biochemical molecules like proteins and lipids
 that have a lot of complicated bonded interactions, but since GROMACS is
 extremely fast at calculating the nonbonded interactions (that usually
 dominate simulations) many groups are also using it for research on non-
 biological systems, e.g. polymers.
 .
 This package contains header files and static libraries for development
 purposes, plus sample Makefiles.  Development components for MPI-enabled
 GROMACS builds also require their respective packages.

Package: libnblib-gmx0
Architecture: amd64 arm64 mips64el ppc64el s390x loong64 ppc64 riscv64 sparc64
Multi-Arch: same
Section: libs
Depends: ${misc:Depends}, ${shlibs:Depends}
Breaks: libgromacs6 (<< 2021~beta2-2)
Replaces: libgromacs6 (<< 2021~beta2-2)
Description: GROMACS molecular dynamics sim, NB-LIB shared libraries
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 The goal of NB-LIB is to enable researchers to programmatically define
 molecular simulations. Traditionally these have been performed using a
 collection of executables and a manual workflow followed by a “black-box”
 simulation engine. NB-LIB allows users to script a variety of novel
 simulation and analysis workflows at a more granular level.
 .
 This package contains the shared library, libnblib-gmx.

Package: libnblib-gmx-dev
Architecture: amd64 arm64 mips64el ppc64el s390x loong64 ppc64 riscv64 sparc64
Section: libdevel
Depends: libnblib-gmx0 (= ${binary:Version}),
         ${misc:Depends},
         ${shlibs:Depends}
Recommends: libgromacs-dev (= ${binary:Version}),
Suggests: gromacs (= ${binary:Version})
Breaks: libgromacs-dev (<< 2021~beta2-2), libnblib-dev (<< 2022-1)
Replaces: libgromacs-dev (<< 2021~beta2-2), libnblib-dev (<< 2022-1)
Description: GROMACS molecular dynamics sim, NB-LIB development kit
 GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
 the Newtonian equations of motion for systems with hundreds to millions of
 particles.
 .
 The goal of NB-LIB is to enable researchers to programmatically define
 molecular simulations. Traditionally these have been performed using a
 collection of executables and a manual workflow followed by a “black-box”
 simulation engine. NB-LIB allows users to script a variety of novel
 simulation and analysis workflows at a more granular level.
 .
 This package contains header files for NB-LIB.  For the legacy GROMACS
 API, see libgromacs-dev.
