mpqc 2.3.1-22 source package in Ubuntu
Changelog
mpqc (2.3.1-22) unstable; urgency=medium
* debian/patches/g++11_compile_fix.patch: New patch, fixes compile errors
with g++-11 (closes: #984244).
-- Michael Banck <email address hidden> Fri, 02 Dec 2022 22:09:13 +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 | |
|---|---|---|---|---|
| Mantic | release | universe | science | |
| Lunar | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc_2.3.1-22.dsc | 2.2 KiB | 642b861fde5db79d7c3f05115cb53926a9cb90b90667a10cb7cf5db039a41a7d |
| mpqc_2.3.1.orig.tar.gz | 3.4 MiB | 94df3ed53069db977f97cac9334bed32ac8eaf26ee187a1e89b8a037ce51f5d2 |
| mpqc_2.3.1-22.debian.tar.xz | 31.2 KiB | 14e6c95fa5586cea019b783873205dc5652b50e87cfd6fbf0e30d265907cce5f |
Available diffs
- diff from 2.3.1-21 to 2.3.1-22 (1.1 KiB)
No changes file available.
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-dev-dbgsym: debug symbols for libsc-dev
- 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: debug symbols for libsc7v5
- 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: debug symbols for mpqc-support
