Source: espresso
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper-compat (= 13),
               gfortran,
               latex2html,
               libblas-dev,
               libfftw3-dev,
               liblapack-dev,
               libscalapack-mpi-dev,
               libwannier90-dev,
               mpi-default-dev,
               netpbm,
               python3,
               tcl,
               tcllib,
               xsltproc
Standards-Version: 4.2.1
Homepage: http://www.quantum-espresso.org/
Vcs-Browser: https://salsa.debian.org/debichem-team/espresso
Vcs-Git: https://salsa.debian.org/debichem-team/espresso.git

Package: quantum-espresso
Architecture: any
Depends: ${misc:Depends}, ${shlibs:Depends}
Recommends: quantum-espresso-data
Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite
 Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer
 codes for electronic-structure calculations and materials modeling at the
 nanoscale. It is based on density-functional theory, plane waves, and
 pseudopotentials (both norm-conserving, ultrasoft, and PAW).
 .
 Features include:
  * Ground-state single-point and band structure calculations using plane-wave
    self-consistent total energies, forces and stresses
  * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW
    (Projector Augmented Waves)
  * Various exchange-correlation functionals, from LDA to generalized-gradient
    corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and
    hybrid functionals (PBE0, B3LYP, HSE)
  * Car-Parrinello and Born-Oppenheimer Molecular Dynamics
  * Structural Optimization including transition states and minimum energy
    paths
  * Spin-orbit coupling and noncollinear magnetism
  * Response properties including phonon frequencies and
    eigenvectors, effective charges and dielectric tensors, Infrared and
    Raman cross-sections, EPR and NMR chemical shifts
  * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS)
    and electronic excitations

Package: quantum-espresso-data
Architecture: all
Depends: ${misc:Depends}, ${shlibs:Depends}
Breaks: quantum-espresso (<< 6.3-1)
Replaces: quantum-espresso (<< 6.3-1)
Multi-Arch: foreign
Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
 Quantum ESPRESSO is an integrated suite of computer codes for
 electronic-structure calculations and materials modeling at the nanoscale. It
 is based on density-functional theory, plane waves, and pseudopotentials (both
 norm-conserving, ultrasoft, and PAW).
 .
 This package contains a limited set of pseudo-potentials and example files.