espresso 6.7-2build2 source package in Ubuntu
Changelog
espresso (6.7-2build2) kinetic; urgency=medium * No-change rebuild against libscalapack-*2.2 -- Graham Inggs <email address hidden> Sun, 15 May 2022 10:30:27 +0000
Upload details
- Uploaded by:
- Graham Inggs
- Uploaded to:
- Kinetic
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Mantic | release | universe | science | |
| Lunar | release | universe | science | |
| Kinetic | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| espresso_6.7.orig.tar.gz | 98.2 MiB | 8f06ea31ae52ad54e900a2f51afd5c70f78096d9dcf39c86c2b17dccb1ec9c87 |
| espresso_6.7-2build2.debian.tar.xz | 10.6 MiB | 6e99dd0f88e943c3c87d73a88bbd6d57ff59a9f88c34d78d82b019344d38f30a |
| espresso_6.7-2build2.dsc | 2.2 KiB | 13404d09f3dc366ca3499ffdc8ec2914e24340f586e222e9f58014c29a95ecbc |
Available diffs
- diff from 6.7-2build1 to 6.7-2build2 (318 bytes)
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: debug symbols for quantum-espresso
