espresso 5.0.2-1 source package in Ubuntu
Changelog
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 <email address hidden> Tue, 06 Aug 2013 10:23:11 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| espresso_5.0.2-1.dsc | 3.3 KiB | 9cf2d122a5318f46998521f7458b205ec27094099474ba1b4e46b6bdfc630ccf |
| espresso_5.0.2.orig-NEB.tar.gz | 278.5 KiB | 4ee258bb3245ab67bf10337b85c4f28db7806171cb90093577323025645b880f |
| espresso_5.0.2.orig-PHonon.tar.gz | 1.1 MiB | 04d2458d8115b94ecf8506833dcbe2f9d4f741d77bafed3653ed1b3072556561 |
| espresso_5.0.2.orig-PWCOND.tar.gz | 196.6 KiB | f7f50353ec275572ed66ef10c6c22d7d981bc904ee182b770149160baf27617b |
| espresso_5.0.2.orig-PWgui.tar.gz | 1.2 MiB | 38d9fc6effc743f8b088ab1cfefad88e6f25b9ee90b22792f80dedf8b96d1055 |
| espresso_5.0.2.orig-TDDFPT.tar.gz | 6.6 MiB | 3098450b9b8b4c4a0ab4c994421ebbec5ffa9f050521d9421378a940134c90f9 |
| espresso_5.0.2.orig-XSpectra.tar.gz | 2.1 MiB | 039e8787ab8828cb53bc675dc432566f637c2ac8e23bf53c812e2d61562c3f1a |
| espresso_5.0.2.orig-atomic.tar.gz | 2.2 MiB | 21c5c5f2d0c8e853aca9b605236b79f659918a2ec8f9365eb8ba216b5aff1177 |
| espresso_5.0.2.orig.tar.gz | 16.2 MiB | 0c738554c6b59ae88a48c80495ac47a641748070092f0158c40b9a790df40fae |
| espresso_5.0.2-1.debian.tar.gz | 7.4 MiB | 51dadb327600c5267013071b8e2504aa31b7085bbccb37135ffc21c7fc03817e |
Available diffs
- diff from 5.0-1 to 5.0.2-1 (6.1 MiB)
No changes file available.
Binary packages built by this source
- quantum-espresso: Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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
- quantum-espresso-data: Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
Quantum ESPRESSO 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).
.
This package contains a limited set of pseudo-potentials and example files.
