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 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 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 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 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 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 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 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 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 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 Sat, 24 Mar 2012 11:29:51 +0100 espresso (4.3.2-1) unstable; urgency=low * Initial upload (Closes: #589942). -- Michael Banck Sun, 11 Sep 2011 18:06:35 +0200