espresso 5.1+dfsg-3build2 source package in Ubuntu
Changelog
espresso (5.1+dfsg-3build2) xenial; urgency=medium * No-change rebuild for openmpi on s390x. -- Matthias Klose <email address hidden> Sat, 06 Feb 2016 19:47:38 +0000
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Xenial
- 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_5.1+dfsg.orig-GWW.tar.gz | 436.0 KiB | 459fa20ee61e539a23cf93d19020e362ba17740052b6aa3c17c0e90966c60047 |
| espresso_5.1+dfsg.orig-NEB.tar.gz | 328.7 KiB | 1629446a78eb1898555a7212b5e2af19e287358a29715b2cdfc922110715a9f6 |
| espresso_5.1+dfsg.orig-PHonon.tar.gz | 2.0 MiB | ccf5b8db2943b62ef7f1017f32b0b6e11264b5f19c6ed111a1ab4c4e26274502 |
| espresso_5.1+dfsg.orig-PWCOND.tar.gz | 199.9 KiB | 45a020a8cfa32818331dc6f1f73f39e91c15c5b17ce201296c01f2ee5346c08c |
| espresso_5.1+dfsg.orig-PWgui.tar.gz | 1.2 MiB | ddfe5231cd22ac76bd7175523d6858026f6c229e0ef754e539545b51f1b4ec1d |
| espresso_5.1+dfsg.orig-PlotPhon.tar.gz | 45.5 KiB | cbdcf0f3e7eec33308990f1cb4a454c4d17eac668402e1f6a25f1383d9c1e123 |
| espresso_5.1+dfsg.orig-QHA.tar.gz | 78.4 KiB | 257a5ddae60d3d569e7e55fd9d0c370d036e2fd95944aaf08560c53e9d583f3c |
| espresso_5.1+dfsg.orig-TDDFPT.tar.gz | 3.4 MiB | 140d17e21362589064c57921fec621a8bf1a9386d1a503db9debef9da271f3c1 |
| espresso_5.1+dfsg.orig-XSpectra.tar.gz | 2.1 MiB | c5192051d4718824698e0743ea0ae97178fd2e8cf2d6abd45fe3a9eb42f72e5c |
| espresso_5.1+dfsg.orig-atomic.tar.gz | 2.3 MiB | 25e10c2ee4e2c811d8b8fa6462120cead99250d287b3f16da080abf3e2920786 |
| espresso_5.1+dfsg.orig.tar.gz | 12.5 MiB | 7ed339894d08d2fb05bd7434227f90cdb6f4dd7f2fe4e10a2d7f84abfc0d5c6f |
| espresso_5.1+dfsg-3build2.debian.tar.xz | 5.5 MiB | e2760a019decec3c4bd998400ffb7ee7771e92a5d2d04e7ea3a85f7f7c90f5a1 |
| espresso_5.1+dfsg-3build2.dsc | 4.9 KiB | 57ad3d6579e1a747e3d6878dcd52474688d847118242b2c3274e300becdae708 |
Available diffs
- diff from 5.1+dfsg-3 (in Debian) to 5.1+dfsg-3build2 (369 bytes)
- diff from 5.1+dfsg-3build1 to 5.1+dfsg-3build2 (310 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 package quantum-espresso
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
