espresso 5.0.2-5 source package in Ubuntu
Changelog
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 <email address hidden> Sat, 07 Dec 2013 16:43:00 +0100
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_5.0.2-5.dsc | 3.3 KiB | 1886ae6419a2595d744ba464a483c45379659322b64c98ec3e556e898621ff29 |
| 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_5.0.2-5.debian.tar.gz | 7.4 MiB | 7f500986b2ee6bd2eec6e7e08e7851287766747c3d9f09232ee8b8486c358b36 |
Available diffs
- diff from 5.0.2-4 to 5.0.2-5 (2.0 KiB)
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
