espresso 6.0-3.1 source package in Ubuntu
Changelog
espresso (6.0-3.1) unstable; urgency=medium
* Non-maintainer upload.
* Standards-Version: 4.1.0
* Update build for scalapack 2:
- remove explicit blacs references (BLACS is now included in
scalapack2)
- Build-Depends: libscalapack-mpi-dev (>= 2)
-- Drew Parsons <email address hidden> Mon, 11 Sep 2017 02:11:17 +0800
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 | |
|---|---|---|---|---|
| Bionic | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| espresso_6.0-3.1.dsc | 2.5 KiB | 0a826869570ca59742e234d62265d2629bea0b57c31c5d8dcd3f498da6d89fde |
| espresso_6.0.orig-test-suite.tar.gz | 15.9 MiB | 7866345abbcd2c37393fcfee824c774042082cfa40bda1730d5519cafc42d586 |
| espresso_6.0.orig.tar.gz | 24.7 MiB | 2481d9291e4f85652af204c1b702caee8900a644fb62c8a510a8127e8571ba9d |
| espresso_6.0-3.1.debian.tar.xz | 5.7 MiB | 50603c145542c3c2597f6fd72fcf1f41b803b198aa7e99388c573d97a7ab9219 |
Available diffs
- diff from 6.0-3build1 (in Ubuntu) to 6.0-3.1 (931 bytes)
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 cosmic.
No description available for quantum-
espresso- dbgsym in ubuntu cosmic.
