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Hash: SHA1
Format: 1.8
Date: Thu, 24 Jul 2014 19:03:03 +0200
Source: espresso
Binary: quantum-espresso quantum-espresso-data
Architecture: source amd64 all
Version: 5.1+dfsg-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@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 (5.1+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.
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