mpqc 2.3.1-19 source package in Ubuntu
Changelog
mpqc (2.3.1-19) unstable; urgency=medium * Team upload. [ Michael Banck ] * debian/libsc-dev.install: Install sc-libtool as well, thanks to Hideki Yamane (closes: #873719). * Fix Vcs-* fields in debian/control after migrating package to Git. [ Andreas Tille ] * Standards-Version: 4.3.0 * Drop package mpqc-openmpi Closes: #878772 * Lintian-override for spelling error * Fix some permissions * Use dh-elpa -- Andreas Tille <email address hidden> Tue, 05 Feb 2019 14:26:32 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Focal | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
mpqc_2.3.1-19.dsc | 2.2 KiB | cd5de94ced564e9ad37527c9c8b37198f5b47dd3e4fe4b752b1e89414658231c |
mpqc_2.3.1.orig.tar.gz | 3.4 MiB | 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2 |
mpqc_2.3.1-19.debian.tar.xz | 29.0 KiB | 9fefd8f1705a351bc82e36cf5044b4a8d0a728e100c478afb531e8902d293376 |
Available diffs
No changes file available.
Binary packages built by this source
- libsc-data: No summary available for libsc-data in ubuntu disco.
No description available for libsc-data in ubuntu disco.
- libsc-dev: No summary available for libsc-dev in ubuntu disco.
No description available for libsc-dev in ubuntu disco.
- libsc-dev-dbgsym: No summary available for libsc-dev-dbgsym in ubuntu disco.
No description available for libsc-dev-dbgsym in ubuntu disco.
- libsc-doc: No summary available for libsc-doc in ubuntu eoan.
No description available for libsc-doc in ubuntu eoan.
- 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 groovy.
No description available for libsc7v5-dbgsym in ubuntu groovy.
- 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 perturbation 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: debug symbols for mpqc
- 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 disco.
No description available for mpqc-support-dbgsym in ubuntu disco.