espresso (5.1+dfsg-3) unstable; urgency=medium

  * debian/control (Build-Depends): Added libelpa-dev.
  * debian/rules (override_dh_auto_configure) New targets, enables ELPA
    configure flag.
  * debian/upstream: Moved to debian/upstream/metadata.

 -- Michael Banck <mbanck@debian.org>  Sat, 11 Oct 2014 17:42:34 +0200

espresso (5.1+dfsg-2) unstable; urgency=medium

  * debian/rules (SCALAPACK_LIBS): Remove mpich work-around, which now leads to
    FTBFS errors (Closes: #756796).

 -- Michael Banck <mbanck@debian.org>  Sun, 14 Sep 2014 23:57:55 +0200

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. 

 -- Michael Banck <mbanck@debian.org>  Thu, 24 Jul 2014 19:03:03 +0200

espresso (5.0.2-5) unstable; urgency=low

  * debian/patches/fftw_i386_unaligned.patch: New patch, add the FFTW_UNALIGNED
    flag to the FFTW3 plan type if _FFTW_FORCE_UNALIGNED is defined and allows
    for its definition in MANUAL_DFLAGS in make.sys via the $(FFTW_FORCE_ALIGN)
    environment variable.
  * debian/rules (DEB_BUILD_ARCH): New variable.
  * debian/rules: Export FFTW_FORCE_ALIGN to -D_FFTW_FORCE_UNALIGNED on i386 to
    force aligned FFTW3 plans, fixing segfaults in the test suite (Closes:
    #731564).

 -- Michael Banck <mbanck@debian.org>  Sat, 07 Dec 2013 16:43:00 +0100

espresso (5.0.2-4) unstable; urgency=low

  [ Debichem Team ]
  * debian/rules: Explicitly set scalapack/blacs libraries for mpich arches.
  * debian/control: Add versioned Replaces of quantum-espresso to
    quantum-espresso-data (Closes: #731423).

 -- Michael Banck <mbanck@debian.org>  Fri, 06 Dec 2013 10:01:54 +0100

espresso (5.0.2-3) unstable; urgency=low

  * debian/patches/testsuite_skip_vdw_tests.patch: New patch, skips the PW's
    vdw1 and vdw2 tests as they require a long generation of the
    vdW_kernel_table data file.
  * debian/patches/testsuite_echo_cp_subtests.patch: New patch, echoes the name
    of CP's subtests provoking some logfile output in order to avoid timeouts.
  * debian/quantum-espresso.install: Moved documentation to ...
  * debian/quantum-espresso-data.install: ... here.
  * debian/rules (binary-indep): New rule, generate the vdW_kernel_table data
    file in place of build-indep and skip testsuite (Closes: #730701).
  * debian/rules (binary): New rule.
  * debian/rules (override_dh_auto_build): Moved building of documentation
    to ...
  * debian/rules (binary-indep): ... here.
  * debian/rules (OMPI_MCA_orte_rsh_agent): Moved exporting of environment
    variable from override_dh_auto_test to top of file as it is required for
    binary-indep as well.

 -- Michael Banck <mbanck@debian.org>  Mon, 02 Dec 2013 17:47:08 +0100

espresso (5.0.2-2) unstable; urgency=low

  * debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable
    to orte_rsh_agent as the original plm_rsh_agent variable is deprecated.

 -- Michael Banck <mbanck@debian.org>  Thu, 28 Nov 2013 11:13:57 +0100

espresso (5.0.2-1) unstable; urgency=low

  * New upstream release.

  [ Michael Banck ]
  * debian/rules (override_dh_auto_test, override_dh_auto_clean): Run tests in
    CPV and TDDFPT directories as well and clean up after them.
  * debian/patches/testsuite_pseudopotentials.patch: Added pseudopotentials
    required for CPV tests.
  * debian/patches/subversion_fixes.diff: New patch, contains bug fixes from
    subversion trunk until revision 9682.

  [ Andreas Tille ]
  * debian/upstream: Reference

  [ Daniel Leidert ]
  * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical.
    (Standards-Version): Bumped to 3.9.4.
    (Build-Depends): Added autotools-dev, libfftw3-dev and libblacs-mpi-dev.
    (Section): Fixed binary-control-field-duplicates-source.
  * debian/quantum-espresso.doc-base: Added.
  * debian/rules: Added autotools_dev addon and enable parallel builds.
    Set SCALAPACK_LIBS and SCALAPACK_LIB for MPI implementation. Install
    release notes.
  * debian/patches/subversion_fixes.patch: Updated.
    - Got the patch to espresso 5.0.3.
  * debian/patches/testsuite_pseudopotentials.patch: Updated.
    - Added more testfiles.
    - Don't remove the files provided by the patch.

 -- Debichem Team <debichem-devel@lists.alioth.debian.org>  Tue, 06 Aug 2013 10:23:11 +0200

espresso (5.0-1) unstable; urgency=low

  [ Michael Banck ]
  * New upstream release (Closes: #673834).
  * debian/rules (override_dh_auto_clean, override_dh_auto_test): Updated for
    new directory structure.
  * debian/quantum-espresso.install: Likewise.
  * debian/quantum-espresso-data.install: Likewise.
  * debian/rules (override_dh_auto_clean): work-around for shipped binary in
    upstream tarball.
  * debian/patches/testsuite_ignore_errors.patch: New patch, continue test
    suite on errors.
  * debian/patches/testsuite_pseudopotentials.patch: New patch, includes the
    missing pseudo-potentials to run the testsuite.
  * debian/rules (override_dh_auto_test): Symlink in some pseudo-potentials
    shipped in other parts of the source tree, and remove the links again
    after the test run.
  * debian/rules (override_dh_auto_test): No longer run the examples, the test
    suite is exhaustive enough.

  [ Daniel Leidert ]
  * debian/watch: Added.

 -- Michael Banck <mbanck@debian.org>  Sun, 03 Jun 2012 19:46:34 +0200

espresso (4.3.2-2) unstable; urgency=low

  * debian/control (Description): Mention that Quantum ESPRESSO was formerly
    known as PWscf.
  * debian/rules (OMPI_MCA_plm_rsh_agent): New variable, makes the suite run
    successfully in a chroot.
  * debian/rules (override_dh_auto_test): Only run testsuite if
    DEB_BUILD_OPTIONS does not contain `nocheck', as per policy.

 -- Michael Banck <mbanck@debian.org>  Sat, 24 Mar 2012 11:29:51 +0100

espresso (4.3.2-1) unstable; urgency=low

  * Initial upload (Closes: #589942).

 -- Michael Banck <mbanck@debian.org>  Sun, 11 Sep 2011 18:06:35 +0200
