quantum-espresso_6.0-3_i386.deb


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Description

quantum-espresso - Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Property Value
Distribution Debian 9 (Stretch)
Repository Debian Main i386
Package filename quantum-espresso_6.0-3_i386.deb
Package name quantum-espresso
Package version 6.0
Package release 3
Package architecture i386
Package type deb
Category role::program science
Homepage http://www.quantum-espresso.org/
License -
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Download size 23.02 MB
Installed size 180.07 MB
Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer
codes for electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and
pseudopotentials (both norm-conserving, ultrasoft, and PAW).
Features include:
* Ground-state single-point and band structure calculations using plane-wave
self-consistent total energies, forces and stresses
* Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW
(Projector Augmented Waves)
* Various exchange-correlation functionals, from LDA to generalized-gradient
corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and
hybrid functionals (PBE0, B3LYP, HSE)
* Car-Parrinello and Born-Oppenheimer Molecular Dynamics
* Structural Optimization including transition states and minimum energy
paths
* Spin-orbit coupling and noncollinear magnetism
* Response properties including phonon frequencies and
eigenvectors, effective charges and dielectric tensors, Infrared and
Raman cross-sections, EPR and NMR chemical shifts
* Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS)
and electronic excitations

Alternatives

Package Version Architecture Repository
quantum-espresso_6.0-3_amd64.deb 6.0 amd64 Debian Main
quantum-espresso - - -

Requires

Name Value
libblacs-openmpi1 -
libblas.so.3 -
libblas3 -
libc6 >= 2.3.6-6~
libelpa4 >= 2016.05.001
libfftw3-double3 -
libgcc1 >= 1:4.0
libgfortran3 >= 4.6
liblapack.so.3 -
liblapack3 -
libopenmpi2 -
libquadmath0 >= 4.6
libscalapack-openmpi1 >= 1.8.0

Download

Type URL
Mirror ftp.br.debian.org
Binary Package quantum-espresso_6.0-3_i386.deb
Source Package espresso

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install quantum-espresso deb package:
    # sudo apt-get install quantum-espresso

Files

Path
/usr/bin/average.x
/usr/bin/bands.x
/usr/bin/bgw2pw.x
/usr/bin/bse_main.x
/usr/bin/casino2upf.x
/usr/bin/cp.x
/usr/bin/cpmd2upf.x
/usr/bin/cppp.x
/usr/bin/dist.x
/usr/bin/dos.x
/usr/bin/dynmat.x
/usr/bin/epsilon.x
/usr/bin/ev.x
/usr/bin/fd.x
/usr/bin/fd_ef.x
/usr/bin/fd_ifc.x
/usr/bin/fhi2upf.x
/usr/bin/fpmd2upf.x
/usr/bin/fqha.x
/usr/bin/fs.x
/usr/bin/generate_rVV10_kernel_table.x
/usr/bin/generate_vdW_kernel_table.x
/usr/bin/gww.x
/usr/bin/gww_fit.x
/usr/bin/head.x
/usr/bin/importexport_binary.x
/usr/bin/initial_state.x
/usr/bin/interpolate.x
/usr/bin/iotk.x
/usr/bin/iotk_print_kinds.x
/usr/bin/kpoints.x
/usr/bin/lambda.x
/usr/bin/ld1.x
/usr/bin/manycp.x
/usr/bin/manypw.x
/usr/bin/matdyn.x
/usr/bin/molecularnexafs.x
/usr/bin/molecularpdos.x
/usr/bin/ncpp2upf.x
/usr/bin/neb.x
/usr/bin/oldcp2upf.x
/usr/bin/path_interpolation.x
/usr/bin/pawplot.x
/usr/bin/ph.x
/usr/bin/phcg.x
/usr/bin/plan_avg.x
/usr/bin/plotband.x
/usr/bin/plotproj.x
/usr/bin/plotrho.x
/usr/bin/pmw.x
/usr/bin/pp.x
/usr/bin/projwfc.x
/usr/bin/pw.x
/usr/bin/pw2bgw.x
/usr/bin/pw2gw.x
/usr/bin/pw2wannier90.x
/usr/bin/pw4gww.x
/usr/bin/pw_export.x
/usr/bin/pwcond.x
/usr/bin/pwi2xsf.x
/usr/bin/q2qstar.x
/usr/bin/q2r.x
/usr/bin/q2trans.x
/usr/bin/q2trans_fd.x
/usr/bin/read_upf_tofile.x
/usr/bin/rrkj2upf.x
/usr/bin/spectra_correction.x
/usr/bin/sumpdos.x
/usr/bin/turbo_davidson.x
/usr/bin/turbo_eels.x
/usr/bin/turbo_lanczos.x
/usr/bin/turbo_spectrum.x
/usr/bin/upf2casino.x
/usr/bin/uspp2upf.x
/usr/bin/vdb2upf.x
/usr/bin/virtual.x
/usr/bin/wannier_ham.x
/usr/bin/wannier_plot.x
/usr/bin/wfck2r.x
/usr/bin/wfdd.x
/usr/bin/xspectra.x
/usr/share/doc-base/quantum-espresso
/usr/share/doc/quantum-espresso/changelog.Debian.gz
/usr/share/doc/quantum-espresso/changelog.gz
/usr/share/doc/quantum-espresso/copyright

Changelog

2016-11-12 - Michael Banck <mbanck@debian.org>
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).
2016-10-07 - Michael Banck <mbanck@debian.org>
espresso (6.0-2) unstable; urgency=medium
* debian/quantum-espresso-data.install: Remove examples.
2016-10-07 - Michael Banck <mbanck@debian.org>
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.
2016-09-25 - Michael Banck <mbanck@debian.org>
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.
2016-09-24 - Michael Banck <mbanck@debian.org>
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.
2016-09-23 - Michael Banck <mbanck@debian.org>
espresso (5.4.0+dfsg-3) unstable; urgency=medium
* debian/patches/testsuite_flush_stdout.patch: New patch, flush stdout after
each test (Closes: #838299).
2016-09-20 - Michael Banck <mbanck@debian.org>
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).

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