espresso (6.7-2) unstable; urgency=medium
[ Adrian Bunk ]
* debian/rules: Fix build with dpkg exporting DFLAGS (Closes: #980677).
-- Michael Banck <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> Sat, 12 Nov 2016 22:42:12 +0100
espresso (6.0-2) unstable; urgency=medium
* debian/quantum-espresso-data.install: Remove examples.
-- Michael Banck <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <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