espresso 6.3-4 source package in Ubuntu
Changelog
espresso (6.3-4) unstable; urgency=medium
[ Andrius Merkys ]
* Adding a patch suggested in
https://salsa.debian.org/debichem-team/espresso/merge_requests/1.
(Closes: #911763, #916841)
* debian/copyright: updating the location of iotk-1.2.beta.tar.gz.
* debian/copyright: adding an entry for FoX.
* debian/copyright: adding an entry for FoX utils/*.
* debian/copyright: adding an entry for lapack-3.6.1.tgz.
* debian/copyright: adding an entry for plumed-1.3-qe.tar.gz.
-- Michael Banck <email address hidden> Tue, 25 Dec 2018 08:50:59 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| espresso_6.3-4.dsc | 2.1 KiB | 693efdea61811ca544120626f8951145e392b42d14890017482d39ccaa29e95e |
| espresso_6.3.orig.tar.gz | 82.8 MiB | 5d15f7cbb30ccb2e2e6722bc1cdf10a3aae909ae786654b0990068ed1846ad65 |
| espresso_6.3-4.debian.tar.xz | 4.8 MiB | 21abbc50a1e0b5815cfad3b351e89f1851cf7b4fccc539d122747b5a223a6d29 |
Available diffs
- diff from 6.0-3.1build2 (in Ubuntu) to 6.3-4 (45.7 MiB)
- diff from 6.3-3 to 6.3-4 (3.4 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
- 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.
- quantum-espresso-dbgsym: No summary available for quantum-espresso-dbgsym in ubuntu disco.
No description available for quantum-
espresso- dbgsym in ubuntu disco.
