Accepted espresso 5.4.0+dfsg-1 (source) into unstable
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Hash: SHA1
Format: 1.8
Date: Sun, 29 May 2016 19:47:06 +0200
Source: espresso
Binary: quantum-espresso quantum-espresso-data
Architecture: source
Version: 5.4.0+dfsg-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
quantum-espresso - Electronic-Structure and Ab-Initio Molecular Dynamics Suite
quantum-espresso-data - Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Docu
Changes:
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.
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Files:
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