mpqc 2.3.1-16ubuntu3 source package in Ubuntu
Changelog
mpqc (2.3.1-16ubuntu3) wily; urgency=medium * Rename library packages for g++5 ABI transition. -- Iain Lane <email address hidden> Tue, 04 Aug 2015 11:31:07 +0100
Upload details
- Uploaded by:
- Iain Lane
- Uploaded to:
- Wily
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc_2.3.1.orig.tar.gz | 3.4 MiB | 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2 |
| mpqc_2.3.1-16ubuntu3.debian.tar.xz | 28.4 KiB | 8fd86c650855867f9360fe261ccada33b6d38f8c35d762689965d5d62501f694 |
| mpqc_2.3.1-16ubuntu3.dsc | 2.4 KiB | 1b606a5a56737aef51799e52877a525b10569883560c640182405c4505a42066 |
Available diffs
Binary packages built by this source
- libsc-data: No summary available for libsc-data in ubuntu wily.
No description available for libsc-data in ubuntu wily.
- libsc-dev: No summary available for libsc-dev in ubuntu wily.
No description available for libsc-dev in ubuntu wily.
- libsc-dev-dbgsym: No summary available for libsc-dev-dbgsym in ubuntu xenial.
No description available for libsc-dev-dbgsym in ubuntu xenial.
- 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: 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.
- libsc7v5-dbgsym: No summary available for libsc7v5-dbgsym in ubuntu wily.
No description available for libsc7v5-dbgsym in ubuntu wily.
- 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-dbgsym: No summary available for mpqc-dbgsym in ubuntu xenial.
No description available for mpqc-dbgsym in ubuntu xenial.
- 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: Massively Parallel Quantum Chemistry Program (support tools)
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
This package includes Perl modules to parse the output, Emacs-modes to
facilitate editing mpqc files and molrender, a program to output the
molecules in OOGL-format.
- mpqc-support-dbgsym: No summary available for mpqc-support-dbgsym in ubuntu xenial.
No description available for mpqc-support-dbgsym in ubuntu xenial.
