Source: mdanse
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Uploaders:
 Debian PaN Maintainers <debian-pan-maintainers@alioth-lists.debian.net>,
 Roland Mas <lolando@debian.org>,
Section: science
Build-Depends:
 debhelper-compat (= 13),
 dh-sequence-python3,
 cython3,
 dbus-daemon <!nocheck>,
 pybuild-plugin-pyproject,
 python3-all,
 python3-all-dev,
 python3-ase <!nocheck>,
 python3-h5py <!nocheck>,
 python3-mdanalysis,
 python3-mdtraj,
 python3-networkx,
 python3-numpy,
 python3-pytest <!nocheck>,
 python3-pytestqt <!nocheck>,
 python3-qtpy-pyqt6,
 python3-rdkit (>= 202503.1-5~) <!nocheck>,
 python3-setuptools,
 python3-tomlkit <!nocheck>,
 python3-vtk9 <!nocheck>,
Standards-Version: 4.7.4
Homepage: https://github.com/ISISNeutronMuon/MDANSE
#Testsuite: autopkgtest-pkg-pybuild
Vcs-Browser: https://salsa.debian.org/science-team/mdanse
Vcs-Git: https://salsa.debian.org/science-team/mdanse.git

Package: python3-mdanse
Section: python
Architecture: any
Depends:
 python3-rdkit (>= 202503.1-5~),
 ${misc:Depends},
 ${python3:Depends},
 ${shlibs:Depends},
 python3-vtk9,
Description: Molecular Dynamics Analysis for Neutron Scattering Experiments
 This is the module containing the command-line utilities and
 libraries of the Molecular Dynamics Analysis for Neutron Scattering
 Experiments (MDANSE) software package.
 .
 MDANSE is a Python application designed for computing neutron
 observables from molecular dynamics (MD) trajectories. The results
 can be directly compared with neutron scattering experiments,
 particularly inelastic and quasi-elastic neutron scattering
 spectroscopies.
 .
 To do this, it interfaces with a variety of MD simulation software
 such as CASTEP, VASP, DMOL, Gromacs, DL_POLY, CHARMM, LAMMPS, PBD,
 DFTB etc., and provides both a graphical user interface (GUI) and a
 command line interface.