mpqc 2.3.1-10 source package in Ubuntu
Changelog
mpqc (2.3.1-10) unstable; urgency=low
* debian/rules.old: Removed.
* debian/rules (override_dh_auto_configure): Added --with-include flag for
mpi-default-dev.
* debian/control (libsc-dev/Depends): Added mpi-default-dev.
* debian/patches/14_sc-config_sclibs.patch: New patch, fixes the output of
"sc-config --libs" to include the SC libraries. LP: #885740.
-- Ubuntu Archive Auto-Sync <email address hidden> Mon, 05 Dec 2011 11:02:04 +0000
Upload details
- Uploaded by:
- Ubuntu Archive Auto-Sync
- Uploaded to:
- Precise
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low 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_2.3.1-10.debian.tar.gz | 29.8 KiB | 273984a53bf4d78249bd44def6d232b16cf887b7d94aa95151b281f5162a38ca |
| mpqc_2.3.1-10.dsc | 1.6 KiB | ce79b559d588ffb9a351a6344aa5779e6925c3562d158d5262638ebe759a99a3 |
Available diffs
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: Scientific Computing Toolkit (development files)
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 static libraries and header files.
- 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:
* 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: 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.
