mpqc 2.3.1-16ubuntu5 source package in Ubuntu
Changelog
mpqc (2.3.1-16ubuntu5) xenial; urgency=medium * No-change rebuild for openmpi on s390x. -- Matthias Klose <email address hidden> Sat, 06 Feb 2016 19:50:14 +0000
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Xenial
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Xenial | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc_2.3.1.orig.tar.gz | 3.4 MiB | 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2 |
| mpqc_2.3.1-16ubuntu5.debian.tar.xz | 28.4 KiB | d40e2fb25d1d990ced9e9c10210c67d6c8c5e3d8cb18fe3b84e30fc980c2f0c6 |
| mpqc_2.3.1-16ubuntu5.dsc | 2.4 KiB | 84c7c2e05184824b9ed97a9ce5d0929698ccc0801fbea4c0b880b96bab874cbe |
Available diffs
- diff from 2.3.1-16ubuntu3 to 2.3.1-16ubuntu5 (359 bytes)
- diff from 2.3.1-16ubuntu4 to 2.3.1-16ubuntu5 (299 bytes)
Binary packages built by this source
- libsc-data: Scientific Computing Toolkit (basis set and atom data)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the basis set and atom data.
- libsc-dev: No summary available for libsc-dev in ubuntu yakkety.
No description available for libsc-dev in ubuntu yakkety.
- libsc-doc: Scientific Computing Toolkit (documentation)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
This package includes the HTML-documentation and the manpages of the classes.
- libsc7v5: No summary available for libsc7v5 in ubuntu zesty.
No description available for libsc7v5 in ubuntu zesty.
- libsc7v5-dbgsym: No summary available for libsc7v5-dbgsym in ubuntu yakkety.
No description available for libsc7v5-dbgsym in ubuntu yakkety.
- mpqc: Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell second-order Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
- mpqc-openmpi: Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
This package merely depends on the main (MPI-enabled) mpqc package.
- mpqc-support: No summary available for mpqc-support in ubuntu yakkety.
No description available for mpqc-support in ubuntu yakkety.
