mpqc_2.3.1-19_i386.deb


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Description

mpqc - Massively Parallel Quantum Chemistry Program

Property Value
Distribution Debian 10 (Buster)
Repository Debian Main i386
Package filename mpqc_2.3.1-19_i386.deb
Package name mpqc
Package version 2.3.1
Package release 19
Package architecture i386
Package type deb
Category field::chemistry field::physics implemented-in::c++ interface::commandline interface::graphical interface::x11 role::program science scope::utility uitoolkit::gtk x11::application
Homepage http://www.mpqc.org
License -
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Download size 89.98 KB
Installed size 307.00 KB
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).

Alternatives

Package Version Architecture Repository
mpqc_2.3.1-19_amd64.deb 2.3.1 amd64 Debian Main
mpqc - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libc6 >= 2.3.6-6~
libgcc1 >= 1:3.0
libgfortran5 >= 8
libint1 -
liblapack.so.3 -
liblapack3 -
libopenmpi3 -
libquadmath0 >= 4.6
libsc-data = 2.3.1-19
libsc7v5 -
libstdc++6 >= 5.2
mpi-default-bin -

Replaces

Name Value
mpqc-openmpi << 2.3.1-7

Download

Type URL
Mirror ftp.br.debian.org
Binary Package mpqc_2.3.1-19_i386.deb
Source Package mpqc

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install mpqc deb package:
    # sudo apt-get install mpqc

Files

Path
/usr/bin/mpqc
/usr/share/doc/mpqc/CITATION
/usr/share/doc/mpqc/README
/usr/share/doc/mpqc/README.Debian
/usr/share/doc/mpqc/TODO.Debian
/usr/share/doc/mpqc/changelog.Debian.gz
/usr/share/doc/mpqc/changelog.gz
/usr/share/doc/mpqc/copyright
/usr/share/doc/mpqc/examples/hfch2opt.in
/usr/share/doc/mpqc/examples/hfh2ofreq.in
/usr/share/doc/mpqc/examples/hfh2oopt.in
/usr/share/doc/mpqc/examples/ksh2o.in
/usr/share/doc/mpqc/examples/ksh2oco.in
/usr/share/doc/mpqc/examples/mp2h2o.in
/usr/share/doc/mpqc/examples/mp2r12ah2o.in
/usr/share/doc/mpqc/examples/mp2r12aph2o.in
/usr/share/doc/mpqc/examples/rhfch2opt.in
/usr/share/doc/mpqc/examples/rksch2.in
/usr/share/doc/mpqc/examples/uhfch2opt.in
/usr/share/doc/mpqc/examples/uksch2.in
/usr/share/doc/mpqc/examples/zapt2ch2.in
/usr/share/lintian/overrides/mpqc
/usr/share/man/man1/mpqc.1.gz

Changelog

2019-02-05 - Andreas Tille <tille@debian.org>
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
2017-01-21 - Graham Inggs <ginggs@debian.org>
mpqc (2.3.1-18) unstable; urgency=medium
* Team upload.
* Fix typo in previous changelog entry causing the upload
to be rejected - Unable to identify
'Michael Banck':<mbanck@debian,org> in Launchpad.
* debian/patches/11_ld_as_needed.patch: Include update
which was accidentally reverted in previous upload.
* debian/control: Drop obsolete DM-Upload-Allowed field.
* debian/control: Use secure URI for Vcs-Browser and
canonical URI for Vcs-Svn.
2016-10-15 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-17) unstable; urgency=low
* Acknowledge NMU.
[ Graham Inggs ]
* debian/patches/11_ld_as_needed.patch: Updated to fix
FTBFS in ghemical with ld --as-needed. (LP: #1277718)
* Add debian/clean: allow package to build twice in a row.
[ Logan Rosen ]
* debian/patches/17_libtool_ppc64el.patch:
Manually patch libtool files to add support for ppc64el.
[ Michael Banck ]
* debian/upstream: Move to ... 
* debian/upstream/metadata: ... here, and specify version number to cite.
* debian/upstream/metadata: Updated.
* debian/rules (override_dh_install): Do not set validation inputs executable
for now (closes: #806081).
2016-09-13 - Alastair McKinstry <mckinstry@debian.org>
mpqc (2.3.1-16.2) unstable; urgency=medium
* Non-maintainer upload.
* Fix FTBFS on g++6 transition (Closes: #812036)
2015-08-16 - Julien Cristau <jcristau@debian.org>
mpqc (2.3.1-16.1) unstable; urgency=medium
* Non-maintainer upload.
* Rename library packages for g++5 ABI transition (closes: 791208).
2013-11-27 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-16) unstable; urgency=low
* debian/patches/16_format-security.patch: New patches, fixes a FTBFS error
on mpich arches, by Aurelien Jarno; closes: #728249.
2013-10-24 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-15) unstable; urgency=low
[ Michael Banck ]
* debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable
to orte_rsh_agent as the original plm_rsh_agent variable is deprecated.
* debian/control (Build-Depends, mpqc-support/Depends): Replaced tk8.4 with
default tk, thanks to Sergei Golovan; closes: #725347.
* debian/upstream: Updated Repository URLs to Github.
[ Daniel Leidert ]
* debian/control (Uploaders): Removed myself.
* debian/upstream: Added.
2012-03-24 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-14) unstable; urgency=low
* debian/rules (override_dh_auto_test): Set OMPI_MCA_plm_rsh_agent
environment variable to make test suite run in a chroot.
* debian/rules (override_dh_auto_test): Only run testsuite if
DEB_BUILD_OPTIONS does not contain `nocheck', as per policy.
2012-03-04 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-13) unstable; urgency=low
* debian/copyright: Removed Roland McGrath from upstream authors, as the
file he is referenced in is an external copy. 
* debian/patches/15_sc_config_omit_external_libs.patch: New patch,
restricting the output of `sc-config --libs' to the SC libs;
closes: #661674.
2012-02-17 - Michael Banck <mbanck@debian.org>
mpqc (2.3.1-12) unstable; urgency=low
* debian/patches/11_ld_as_needed.patch: Updated, thanks to Julian Taylor.
* debian/control (Build-Depends): Added libint-dev.
* debian/control (Description): Mention mp2-r12 again.

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