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Accepted espresso 5.1+dfsg-1 (source amd64 all)



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Hash: SHA1

Format: 1.8
Date: Thu, 24 Jul 2014 19:03:03 +0200
Source: espresso
Binary: quantum-espresso quantum-espresso-data
Architecture: source amd64 all
Version: 5.1+dfsg-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
 quantum-espresso - Electronic-Structure and Ab-Initio Molecular Dynamics Suite
 quantum-espresso-data - Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Docu
Changes:
 espresso (5.1+dfsg-1) unstable; urgency=low
 .
   * New upstream release.  New features include:
    + PW: Hybrid functionals for USPP and PAW (experimental)
    + PW: partial support to the use of k-point labels in the Brillouin zone
    + PW: Langevin dynamics with Smart Monte Carlo
    + CP and PW: Tkatchenko-Scheffler vdW correction (experimental)
    + turboTDDFT: pseudo_Hermitian Lanczos algorithm and Davidson-like
      diagonalization added
    + PWCOND with DFT+U
    + New functionals: gau-pbe, PW86 (unrevised), B86B, XDM (exchange-hole
      dipole moment) model of dispersions, vdW-DF3, vdW-DF4 (Klimes et al),
      rVV10, optB86b-vdW, rev-vdW-DF2
    + PHonon: Calculation of phonon dispersions using the finite displacements
      supercell approach. See subdirectory FD/ in PHonon.
    + dynmat.x can calculate phonon contribution to dielectric tensor
    + turboTDDFT now supports hybrid functionals (only with norm-conserving
      pseudopotentials)
   * debian/rules: Replace $DEB_BUILD_ARCH with $DEB_BUILD_ARCH_CPU to account
     for kfreebsd-i386 as well.
   * debian/source/README: New file, document the splitup of the upstream PHonon
     tarball.
   * debian/patches/fftw_i386_unaligned.patch: Refreshed.
   * debian/patches/testsuite_echo_cp_subtests.patch: Likewise.
   * debian/patches/testsuite_pseudopotentials.patch: Add new pseudopotentials
     C.pbe-n-kjpaw_psl.0.1.UPF and C.pbe-mt_gipaw.UPF required by new test
     cases.
   * debian/patches/subversion_fixes.patch: Removed, no longer needed.
   * debian/rules (override_dh_auto_clean): Remove class/jar-files without
     source for a non-essential java helper-application.
   * debian/copyright: Switch to machine-readable format.
   * debian/copyright (Files-Excluded): New section.
   * debian/source/README: Document directory/file removals.
   * debian/rules (override_dh_auto_clean): Also remove Modules/version.f90.tmp.
   * debian/patches/makefile_clean.patch: New patch, adds to the clean rule in
     some Makefiles.
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Files:
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