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