mpqc 2.3.1-16build1 source package in Ubuntu
Changelog
mpqc (2.3.1-16build1) trusty; urgency=medium * No-change rebuild for libopenmpi1.3 -> libopenmpi1.6 transition. -- Logan Rosen <email address hidden> Mon, 16 Dec 2013 00:09:01 -0500
Upload details
- Uploaded by:
- Logan Rosen
- Uploaded to:
- Trusty
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Trusty | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
mpqc_2.3.1.orig.tar.gz | 3.4 MiB | 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2 |
mpqc_2.3.1-16build1.debian.tar.gz | 31.8 KiB | c4f9daacc8b1d26d4a7848ca0f786cf4c81d6329213961918f858c02f0710efe |
mpqc_2.3.1-16build1.dsc | 1.9 KiB | b32f727bd4f4d800246ebd8e70b501249083c07033d1729577119921cd6c8f39 |
Available diffs
- diff from 2.3.1-16 (in Debian) to 2.3.1-16build1 (366 bytes)
Binary packages built by this source
- libsc-data: No summary available for libsc-data in ubuntu utopic.
No description available for libsc-data in ubuntu utopic.
- libsc-dev: No summary available for libsc-dev in ubuntu utopic.
No description available for libsc-dev in ubuntu utopic.
- 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.
- libsc7: Scientific Computing Toolkit (library)
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 shared libraries.
- 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 utopic.
No description available for mpqc-support in ubuntu utopic.