espresso (6.7-2) unstable; urgency=medium [ Adrian Bunk ] * debian/rules: Fix build with dpkg exporting DFLAGS (Closes: #980677). -- Michael Banck Mon, 15 Feb 2021 11:25:34 +0100 espresso (6.7-1) unstable; urgency=medium * New upstream release. * debian/watch: Switch to Github. * debian/patches/install_bindir.patch: Refreshed. * debian/patches/make-install-PHONY.patch: Likewise. * debian/patches/fix-911763.patch: Likewise. * debian/patches/system_libwannier90.patch: Likewise. * debian/patches/fix_example_scripts.patch: Refreshed, and updated for python3. * debian/patches/pseudopotential_dir.patch: Reimplemented without iotk. -- Michael Banck Wed, 06 Jan 2021 21:56:16 +0100 espresso (6.6-1) unstable; urgency=medium * New upstream release, new features include: + vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 van der Waals functionals + Stress for noncolinear case + ParO and PPCG iterative diagonalization algorithms + Fourier interpolation of phonon potential + Extension of the PW code to DFT+U+V + Extension of the HP code to compute also inter-site Hubbard V parameters + Extension of the XSpectra code to work on top of DFT+U+V + Extension of Hubbard forces and stress to ortho-atomic orbitals + Support for BEEF-vdW XC + Phonon-induced electron self-energy implemented in ph.x and a new post-processing program PHonon/postahc.x added + Implementation of the Sternheimer algorithm in the turboEELS code + EPW: Use of the band manifold determined by Wannierization step when evaluating electron-phonon vertex on coarse grids + EPW: Support for PAW * debian/patches/disable_pseudo_download.patch: Refreshed. * debian/patches/fix-911763.patch: Likewise. * debian/patches/install_bindir.patch: Likewise. * debian/patches/make-install-PHONY.patch: Likewise. * debian/patches/pseudopotential_dir.patch: Likewise. * debian/patches/configure_fix_ppc64_define.patch: Removed, no longer needed. * debian/patches/testsuite_python3.patch: Likewise. * debian/pseudo/B.pbe-n-kjpaw_psl.1.0.0.UPF,B.pbe-n-kjpaw_psl.0.1.UPF, B.pbe-n-rrkjus_psl.1.0.0.UPF,B.pz-vbc.UPF, Co.pbesol-spn-rrkjus_psl.0.3.1.UPF,Cr.pbe-spn-kjpaw_psl.1.0.0.UPF, Fe.pbe-spn-rrkjus_psl.0.2.1.UPF,Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF, Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF,I.pbe-n-kjpaw_psl.1.0.0.UPF, Li.pbesol-s-kjpaw_psl.0.2.1.UPF,Li.pbesol-s-rrkjus_psl.0.2.1.UPF, Mg.pz-n-vbc.UPF,N.pbe-n-kjpaw_psl.0.1.UPF,N.pbe-n-kjpaw_psl.1.0.0.UPF, N.pbe-n-rrkjus_psl.1.0.0.UPF,Ni.pbe-spn-kjpaw_psl.1.0.0.UPF, Ni.pbesol-n-kjpaw_psl.0.1.UPF,Ni.pbesol-n-rrkjus_psl.0.1.UPF O.pbesol-n-kjpaw_psl.0.1.UPF,O.pbesol-n-rrkjus_psl.0.1.UPF, Si.pbe-nl-rrkjus_psl.1.0.0.UPF: New files, pseudopotentials needed for new test cases. * debian/patches/system_libwannier90.patch: New patch, forces usage of the system-installed libwannier90. * debian/rules (override_dh_auto_build-arch): Also build epw target. * debian/rules (override_dh_auto_test): Add -k option to make in order to continue on failed tests. -- Michael Banck Mon, 04 Jan 2021 21:28:44 +0100 espresso (6.5-2) unstable; urgency=medium * debian/patches/testsuite_python3.patch: Updated with fix from upstream. * debian/control (Build-Depends): Added libwannier90-dev. * debian/rules (F90FLAGS): New variable, sets -fallow-argument-mismatch (Closes: 966950). -- Michael Banck Sat, 03 Oct 2020 14:05:05 +0200 espresso (6.5-1) unstable; urgency=medium * New upstream release. * debian/patches/disable_pseudo_download.patch: Updated. * debian/rules (override_dh_auto_build-indep): Stop build the kernel tables, the executables are no longer there. * debian/pseudo/Fe.pbe-mt_fhi.UPF,Fe.pbe-nd-rrkjus.UPF: New files, pseudopotentials needed for new test cases. * debian/patches/testsuite_python3.patch: New patch, ports the testsuite module from python2 to python3. * debian/control (Build-Depends): Added python3. -- Michael Banck Sat, 04 Jul 2020 17:41:58 +0200 espresso (6.4.1-2) unstable; urgency=medium * debian/control (Build-Depends): Removed libelpa-dev. * debian/rules (override_dh_auto_configure): Removed. * debian/patches/elpa3_support.patch, debian/patches/elpa_2016.05.003.patch: Deactivated for now. -- Michael Banck Sat, 04 Jul 2020 10:21:47 +0200 espresso (6.4.1-1) unstable; urgency=medium * New upstream release. * debian/patches/pseudopotential_dir.patch: Refreshed. * debian/patches/install_bindir.patch: Updated. * debian/patches/configure_fix_ppc64_define.patch: Refreshed. * debian/patches/make-install-PHONY.patch: Likewise. * debian/patches/disable_pseudo_download.patch: Updated. -- Michael Banck Sat, 20 Jul 2019 09:41:45 -0300 espresso (6.3-4) unstable; urgency=medium [ Andrius Merkys ] * Adding a patch suggested in https://salsa.debian.org/debichem-team/espresso/merge_requests/1. (Closes: #911763, #916841) * debian/copyright: updating the location of iotk-1.2.beta.tar.gz. * debian/copyright: adding an entry for FoX. * debian/copyright: adding an entry for FoX utils/*. * debian/copyright: adding an entry for lapack-3.6.1.tgz. * debian/copyright: adding an entry for plumed-1.3-qe.tar.gz. -- Michael Banck Tue, 25 Dec 2018 08:50:59 +0100 espresso (6.3-3) unstable; urgency=medium [ Andrius Merkys ] * debian/control: declaring Breaks+Replaces relation due to a moved file (Closes: #907881) -- Michael Banck Tue, 04 Sep 2018 13:48:53 +0200 espresso (6.3-2) unstable; urgency=medium [ Andrius Merkys ] * Adding missing pseudopotentials that used to be downloaded from upstream during the build. * Disabling downloading of missing pseudopotentials. * debian/rules: making 'override_dh_installexamples' and 'override_dh_fixperms' arch-indep. * debian/rules: not installing files from .pc. -- Michael Banck Sat, 01 Sep 2018 14:57:55 +0200 espresso (6.3-1) unstable; urgency=medium [ Andrius Merkys ] * New upstream release. * Removing integrated patch install_file_ordering.patch. * Dropping patch testsuite_pseudopotentials.patch, as all required pseudopotentials are shipped in upstream tarball. * Updating patches. * Adding patch for Debian-provided version of elpa package. * Adding a patch to recognise 'make install' as phony target. * debian/rules: fixing value of --with-elpa-include configure option. * debian/rules: fixing building of the documentation. * debian/rules: converting 'build-indep' target to 'override_dh_auto_build-indep'. * Switching to compat level 11. * Bumping Standards-Version to 4.2.0. * Removing '--with autotools_dev' from dh calls (on by default). * debian/control: removing useless dependency on autotools-dev. * debian/control: netpbm is used to build the documentation. * Moving doc-base documentation to quantum-espresso-data package. * debian/rules: using /usr/share/dpkg/architecture.mk for DEB_BUILD_ARCH_CPU; removing default dh option '--parallel'. * debian/copyright: switching to HTTPS. * debian/watch: updating to point to gitlab.com, as qe-forge.org is down (Closes: #879752) * Packaging examples in 'quantum-espresso-data' (Closes: #861819) * Adding a patch to fix shebangs and paths under examples/. * Fixing permissions of *.in files under examples/. * Ceasing to link against blacs-mpi, which is removed from unstable. -- Michael Banck Thu, 30 Aug 2018 18:11:11 +0200 espresso (6.0-3) unstable; urgency=medium * debian/patches/install_file_ordering.patch: New patch, fixes a build failure for unfortunate file orderings, by Santiago Vila (Closes: #841096). -- Michael Banck Sat, 12 Nov 2016 22:42:12 +0100 espresso (6.0-2) unstable; urgency=medium * debian/quantum-espresso-data.install: Remove examples. -- Michael Banck Fri, 07 Oct 2016 23:33:16 +0200 espresso (6.0-1) unstable; urgency=medium * New upstream release. * debian/copyright (Files-Excluded): Removed, no longer needed. * debian/patches/configure_elpa_lib.patch: Removed, no longer needed. * debian/patches/testsuite_verbose.patch: Likewise. * debian/patches/makefile_clean.patch: Likewise. * debian/patches/pseudopotential_dir.patch: Refreshed. * debian/patches/testsuite_pseudopotentials.patch: Likewise. * debian/patches/install_bindir.patch: Likewise. * debian/patches/configure_fix_ppc64_define.patch: Likewise. * debian/patches/elpa3_support.patch: Updated, now only defines __ELPA_2016. * debian/patches/testsuite_flush_stdout.patch: Removed, applied upstream. * debian/rules (override_dh_auto_configure): Replaced --with-elpa configure option with --with-elpa-include and --with-elpa-lib. * debian/rules (override_dh_auto_test): No longer run the TDDFPT examples. * debian/rules (override_dh_auto_test): Run run-tests target. * debian/README.source: Removed, no longer needed. * debian/rules (override_dh_auto_test): No longer symlink in pseudopotentials from example directory, which no longer exists. * debian/rules (override_dh_auto_clean): Removed no longer needed lines. * debian/patches/testsuite_pseudopotentials.patch: Add some more pseudopotentials. -- Michael Banck Fri, 07 Oct 2016 00:24:07 +0200 espresso (5.4.0+dfsg-5) unstable; urgency=medium * debian/rules (binary-indep): Split-off a build-indep target building the vdW kernel and the documentation. * debian/rules (build-indep): Generate rVV10_kernel_table file as well. * debian/patches/vdw_kernel_table_verbose.patch: Removed, no longer needed. * debian/patches/testsuite_pseudopotentials.patch: Updated, removed the rVV10_kernel_table file as it is generated during build now. -- Michael Banck Sun, 25 Sep 2016 14:23:40 +0200 espresso (5.4.0+dfsg-4) unstable; urgency=medium * debian/patches/vdw_kernel_table_verbose.patch: New patch, keeps printing output while the vdW kernel table is being computed, in order to avoid build timeouts. * debian/patches/configure_fix_ppc64_define.patch: New patch, removes hardcoded __XLF preprocessor define on ppc64. -- Michael Banck Sat, 24 Sep 2016 14:07:16 +0200 espresso (5.4.0+dfsg-3) unstable; urgency=medium * debian/patches/testsuite_flush_stdout.patch: New patch, flush stdout after each test (Closes: #838299). -- Michael Banck Fri, 23 Sep 2016 19:16:58 +0200 espresso (5.4.0+dfsg-2) unstable; urgency=medium * debian/patches/testsuite_verbose.patch: New patch, printing test cases as they are run (Adresses: #838299). -- Michael Banck Tue, 20 Sep 2016 21:24:38 +0200 espresso (5.4.0+dfsg-1) unstable; urgency=medium * New upstream release. New features since 5.1 include: + Goedecker-Hutter-Teter pseudopotentials directy supported in analytical form + Hybrid functionals with reduced cutoff for Vx\psi now work also with k-points and for stress calculation + Real-space treatment of augmentation charges in USPP and PAW can be used in (fixed-cell) structural relaxation as well + Hybrid functionals for USPP now working + Improved ESM, works also for NEB and with postprocessing codes; constant-bias potential (constant-mu) calculations implemented + Calculation of Electron Energy Loss and Inelastic X-ray Scattering Spectra + X3LYP and B3LYP hybrid functionals + Calculation of the Magnetic anisotropy energy is implemented (in the limit of small spin-orbit coupling) using the Force theorem + Bethe-Salpeter equation added to GWL + Phonons with vdw-DF and with DFT-D2 * debian/patches/testsuite_pseudopotentials.patch: Updated. * debian/patches/testsuite_ignore_errors.patch: Removed, no longer needed. * debian/patches/testsuite_skip_vdw_tests.patch: Likewise. * debian/patches/testsuite_echo_cp_subtests.patch: Likewise. * debian/patches/makefile_clean.patch: Updated. * debian/patches/pseudopotential_dir.patch: Refreshed. * debian/patches/elpa3_support.patch: New patch, adds support for ELPA-2015.11 interface. * debian/patches/configure_elpa_lib.patch: New patch, overrides ELPA library link line. * debian/rules (override_dh_auto_test): Updated for new test suite. * debian/rules (override_dh_auto_clean): Make failures of dh_auto_clean non-fatal. * debian/rules (override_dh_auto_configure): New target add support for ELPA to configure. * debian/control (Build-Depends): Added libelpa-dev. * debian/rules (override_dh_auto_clean): Remove python bytecode from new test suite. * debian/rules (override_dh_auto_clean): Remove configure.h as well. * debian/patches/series: Disabled fftw_i386_unaligned.patch for now. * debian/patches/install_bindir.patch: New patch, sets /usr/bin as installation directory. * debian/quantum-espresso.install: Install all binaries to /usr/bin. * debian/rules (override_dh_auto_clean): Remove libcg.a as well. -- Michael Banck Sun, 29 May 2016 19:47:06 +0200 espresso (5.1+dfsg-4) unstable; urgency=medium * debian/control (Build-Depends): Removed libelpa-dev (Closes: #806615). * debian/rules (dh_override_auto_configure): Removed, no longer needed. * debian/source/README: Moved to ... * debian/README.source: ... here. * debian/control (Standards-Version): Bumped to 3.9.6. * debian/copyright: Syntax fix. -- Michael Banck Sun, 28 Feb 2016 15:11:16 +0100 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