mpqc3_0.0~git20170114-4.1_amd64.deb


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Description

mpqc3 - Massively Parallel Quantum Chemistry Program

Property Value
Distribution Ubuntu 19.04 (Disco Dingo)
Repository Ubuntu Universe amd64
Package filename mpqc3_0.0~git20170114-4.1_amd64.deb
Package name mpqc3
Package version 0.0~git20170114
Package release 4.1
Package architecture amd64
Package type deb
Category universe/science
Homepage http://www.mpqc.org
License -
Maintainer Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Download size 7.20 MB
Installed size 33.07 MB
MPQC3 is an ab-inito quantum chemistry program.  It is especially designed to
compute molecules in an explicitly-correlated fashion.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Second-order Moeller-Plesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods:
* Local MP2 (LMP2)
* Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles
(DF-CCSD-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T)-F12)
* Explicitly-correlated density-fitted complete active space SCF
(DF-CASSCF-F12)
* Explicitly-correlated density-fitted multi-reference configuration
interaction (DF-MRCI-F12)
It also includes an internal coordinate geometry optimizer.

Alternatives

Package Version Architecture Repository
mpqc3_0.0~git20170114-4.1_i386.deb 0.0~git20170114 i386 Ubuntu Universe
mpqc3 - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libc6 >= 2.15
libgcc1 >= 1:4.0
libgfortran5 >= 8
libint2-2 -
liblapack.so.3 -
liblapack3 -
libmpich12 -
libstdc++6 >= 5.2
libtbb2 >= 2017~U7
mpi-default-bin -
mpqc3-data -
psi3 -

Download

Type URL
Mirror archive.ubuntu.com
Binary Package mpqc3_0.0~git20170114-4.1_amd64.deb
Source Package mpqc3

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install mpqc3 deb package:
    # sudo apt-get install mpqc3

Files

Path
/usr/bin/mpqc3
/usr/share/doc/mpqc3/README
/usr/share/doc/mpqc3/changelog.Debian.gz
/usr/share/doc/mpqc3/copyright
/usr/share/doc/mpqc3/examples/ccsdptpr12_df_ne.in
/usr/share/doc/mpqc3/examples/ccsdptpr12_ne.in
/usr/share/doc/mpqc3/examples/fixed.in
/usr/share/doc/mpqc3/examples/h2o_mp2006311gssc2vopt.in
/usr/share/doc/mpqc3/examples/hbondopt.in
/usr/share/doc/mpqc3/examples/mancoor.in
/usr/share/doc/mpqc3/examples/mp2.in
/usr/share/doc/mpqc3/examples/mp2r12.in
/usr/share/doc/mpqc3/examples/mp2r12ckpt.in
/usr/share/doc/mpqc3/examples/newton.in
/usr/share/doc/mpqc3/examples/pt2r12_psiscf.in
/usr/share/doc/mpqc3/examples/savestate_0_scf.in
/usr/share/doc/mpqc3/examples/savestate_1_mp2.in
/usr/share/doc/mpqc3/examples/savestate_1_scf.in
/usr/share/doc/mpqc3/examples/scf.in
/usr/share/doc/mpqc3/examples/scfckpt.in
/usr/share/doc/mpqc3/examples/scffreq.in
/usr/share/doc/mpqc3/examples/scfopt.in
/usr/share/doc/mpqc3/examples/scfoptguesshess.in
/usr/share/doc/mpqc3/examples/ts.in
/usr/share/doc/mpqc3/examples/tsguesshess.in

Changelog

2018-12-01 - Adrian Bunk <bunk@debian.org>
mpqc3 (0.0~git20170114-4.1) unstable; urgency=low
* Non-maintainer upload.
* Work around address space limitations on 32bit by
building with -g1. (Closes: #854555)
* Link with libatomic on armel.
2017-01-20 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20170114-4) unstable; urgency=medium
* debian/rules (override_dh_auto_configure): Removed MPQC_CI from CMake
flags again, it needs several additional external libaries.
* Upload to unstable.
2017-01-20 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20170114-3) experimental; urgency=medium
* debian/rules (override_dh_auto_configure): Add MPQC_CI to CMake flags.
2017-01-20 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20170114-2) experimental; urgency=medium
* debian/patches/fix_cmake_find_boost.patch: New patch, removes CMake options
that lead to system Boost libraries not being found.
2017-01-19 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20170114-1) experimental; urgency=medium
* New upstream development snapshot.
* debian/patches/continue_testsuite_on_failures.patch: Removed, no longer
needed.
* debian/patches/check_for_psio_purge.patch: Refreshed.
* debian/patches/disable_problematic_tests.patch: Likewise.
* debian/patches/fix_cmake_configure_error.patch: Likewise.
* debian/patches/psi3_default_directory.patch: Likewise.
* debian/patches/remove_debug_output.patch: Likewise.
* debian/control (Build-Depends): Bump libint2-dev's version to
2.3.0~beta3-1.
* debian/control (Build-Depends): Replaced mpi-default-bin and
mpi-default-dev with libmpich-dev and mpich. 
* debian/control (Build-Depends): Added libboost-system-dev,
libboost-thread-dev, libmadness-dev, libtbb-dev and libtiledarray-dev.
* debian/rules (override_dh_auto_configure): Added -DMPQC_NEW_FEATURES=1 to
CMake flags.
* debian/patches/fix_build_failure_with_eigen3_3.patch: New patch, fixes a
build failure with eigen-3.3, taken from upstream commit 5375e444.
2016-10-14 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20160216-7) unstable; urgency=medium
* debian/patches/disable_problematic_tests.patch: New patch, disables the
lmp2_glycine.lmp2.cd.631gs test as it times out on some architectures.
2016-10-08 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20160216-6) unstable; urgency=medium
* debian/control (Build-Depends): Bump required libint2-dev version to
2.1.0-3.
* debian/patches/cmake_libint_check.patch: Removed, no longer needed.
2016-10-02 - Michael Banck <mbanc@debian.org>
mpqc3 (0.0~git20160216-5) unstable; urgency=medium
* debian/patches/cmake_libint_check.patch: New patch, removes one check from
the Libint detection which is no longer applicable (Closes: #839361).
2016-10-01 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20160216-4) unstable; urgency=medium
* debian/patches/remove_debug_output.patch: New patch, removes overly verbose
output.
* debian/control (mpqc3/Description): Mention that CASSCF-F12 and MRCI-F12
are density-fitted as well.
* debian/patches/continue_testsuite_on_failures.patch: New patch, continues
running the test suite for other integral types on failures, taken from
upstream revisions 77002df9 and 81a8a7ca.
* debian/rules (override_dh_auto_configure): Print out CMakeError.log on
failure.
2016-02-19 - Michael Banck <mbanck@debian.org>
mpqc3 (0.0~git20160216-3) unstable; urgency=medium
* debian/patches/check_for_psio_purge.patch: Updated to properly cleanup
after psi3 computations.
* debian/patches/psi3_default_directory.patch: New patch, runs psiclean
executable from correct directory.
* debian/control (mpqc3/Description): Add MRCI-F12 to capabilities.

See Also

Package Description
mpqc_2.3.1-19_amd64.deb Massively Parallel Quantum Chemistry Program
mpris-remote_0.0~1.gpb7c7f5c6-1.1_all.deb command-line interface for mpris compatible media players
mps-youtube_0.2.7.1-2ubuntu1_all.deb Terminal based YouTube jukebox with playlist management
mpt-status_1.2.0-8build1_amd64.deb get RAID status out of mpt (and other) HW RAID controllers
mptp_0.2.4-1_amd64.deb single-locus species delimitation
mpv_0.29.1-1ubuntu1_amd64.deb video player based on MPlayer/mplayer2
mrb_0.3_all.deb Manage incremental data snapshots with make/rsync
mrbayes-doc_3.2.6+dfsg-2ubuntu2_all.deb Bayesian Inference of Phylogeny - manual
mrbayes-mpi_3.2.6+dfsg-2ubuntu2_amd64.deb Bayesian Inference of Phylogeny - mpi version
mrbayes_3.2.6+dfsg-2ubuntu2_amd64.deb Bayesian Inference of Phylogeny
mrboom_4.7-1_amd64.deb 8 player Bomberman
mrd6_0.9.6-13_amd64.deb IPv6 Multicast Routing Daemon
mrename_1.2-13_all.deb tool for easy and automatic renaming of many files
mriconvert_2.1.0-3_amd64.deb medical image file conversion utility
mricron-data_0.20140804.1~dfsg.1-3_all.deb data files for MRIcron
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