mpqc3-data_0.0~git20170114-4.1_all.deb


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Description

mpqc3-data - Massively Parallel Quantum Chemistry Program (data files)

Property Value
Distribution Debian 10 (Buster)
Repository Debian Main i386
Package filename mpqc3-data_0.0~git20170114-4.1_all.deb
Package name mpqc3-data
Package version 0.0~git20170114
Package release 4.1
Package architecture all
Package type deb
Category science
Homepage http://www.mpqc.org
License -
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Download size 625.54 KB
Installed size 12.16 MB
MPQC3 is an ab-inito quantum chemistry program.  It is especially designed to
compute molecules in an explicitly-correlated fashion.
This package contains the basis sets.

Alternatives

Package Version Architecture Repository
mpqc3-data_0.0~git20170114-4.1_all.deb 0.0~git20170114 all Debian Main
mpqc3-data - - -

Download

Type URL
Mirror ftp.br.debian.org
Binary Package mpqc3-data_0.0~git20170114-4.1_all.deb
Source Package mpqc3

Install Howto

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

Files

Path
/usr/share/doc/mpqc3-data/changelog.Debian.gz
/usr/share/doc/mpqc3-data/changelog.gz
/usr/share/doc/mpqc3-data/copyright
/usr/share/mpqc/3.0.0-alpha/atominfo.kv
/usr/share/mpqc/3.0.0-alpha/basis/3-21PPg.kv
/usr/share/mpqc/3.0.0-alpha/basis/3-21PPgS.kv
/usr/share/mpqc/3.0.0-alpha/basis/3-21g.kv
/usr/share/mpqc/3.0.0-alpha/basis/3-21gS.kv
/usr/share/mpqc/3.0.0-alpha/basis/4-31g.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311PPgL2d_2pR.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311PPgL3df_3pdR.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311PPgSS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311g.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311gL2df_2pdR.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311gS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-311gSS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31PPg.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31PPgS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31PPgSS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31PgS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31g.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31gS.kv
/usr/share/mpqc/3.0.0-alpha/basis/6-31gSS.kv
/usr/share/mpqc/3.0.0-alpha/basis/ano-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/ano-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/ano-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/ano-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-ano-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-ano-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-ano-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-ano-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pcv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pcvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pcvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pcvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pv5z-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pv5z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pv6z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pv6z.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvL5PdRz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvLdPdRz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvLqPdRz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvLtPdRz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvdz-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvdz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvqz-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvqz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvtz-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvtz-mp2fit.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvtz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/aug-cc-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv5z-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv5z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv6z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pv6z.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvdz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvqz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvqz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvtz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvtz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/augmentation-cc-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvdz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvdz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvqz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvqz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvtz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvtz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pcvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv5z-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv5z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv5zXjkfit.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv6z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pv6z.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvdzXjkfit.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvqzXjkfit.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtz-f12-cabs.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtz-f12.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pvtzXjkfit.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcv5z-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcv5z-nr.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvqz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvqz-nr.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvtz-dk.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvtz-nr.kv
/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvp.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvpXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvpXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvpd.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvpp.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvppXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvppXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-qzvppd.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svLpR.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svLpRXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svLpRXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svp.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svpXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svpXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-svpd.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvp.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvpXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvpXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvpd.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvpp.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvppXc.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvppXjk.kv
/usr/share/mpqc/3.0.0-alpha/basis/def2-tzvppd.kv
/usr/share/mpqc/3.0.0-alpha/basis/dz_LdunningR.kv
/usr/share/mpqc/3.0.0-alpha/basis/dzp_LdunningR.kv
/usr/share/mpqc/3.0.0-alpha/basis/dzp_P_diffuse_LdunningR.kv
/usr/share/mpqc/3.0.0-alpha/basis/midi_LhuzinagaR.kv
/usr/share/mpqc/3.0.0-alpha/basis/mini_LhuzinagaR.kv
/usr/share/mpqc/3.0.0-alpha/basis/mini_LscaledR.kv
/usr/share/mpqc/3.0.0-alpha/basis/nasa_ames_ano.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-0-aug.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-0.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-1-aug.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-1.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-2-aug.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-2.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-3-aug.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-3.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-4-aug.kv
/usr/share/mpqc/3.0.0-alpha/basis/pc-4.kv
/usr/share/mpqc/3.0.0-alpha/basis/saug-ano-pv5z.kv
/usr/share/mpqc/3.0.0-alpha/basis/saug-ano-pvdz.kv
/usr/share/mpqc/3.0.0-alpha/basis/saug-ano-pvqz.kv
/usr/share/mpqc/3.0.0-alpha/basis/saug-ano-pvtz.kv
/usr/share/mpqc/3.0.0-alpha/basis/sto-2g.kv
/usr/share/mpqc/3.0.0-alpha/basis/sto-3g.kv
/usr/share/mpqc/3.0.0-alpha/basis/sto-3gS.kv
/usr/share/mpqc/3.0.0-alpha/basis/sto-6g.kv
/usr/share/mpqc/3.0.0-alpha/basis/tight-cc-pwcv5z-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/tight-cc-pwcvdz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/tight-cc-pwcvqz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/tight-cc-pwcvtz-ri.kv
/usr/share/mpqc/3.0.0-alpha/basis/tz_LdunningR.kv
/usr/share/mpqc/3.0.0-alpha/basis/un-ccemd-ref.kv
/usr/share/mpqc/3.0.0-alpha/basis/wtbs.kv

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
mpqc3_0.0~git20170114-4.1_i386.deb Massively Parallel Quantum Chemistry Program
mpqc_2.3.1-19_i386.deb Massively Parallel Quantum Chemistry Program
mpris-remote_0.0~1.gpb7c7f5c6-1.1_all.deb command-line interface for mpris compatible media players
mpt-status_1.2.0-8+b1_i386.deb get RAID status out of mpt (and other) HW RAID controllers
mptp_0.2.4-1_i386.deb single-locus species delimitation
mpv_0.29.1-1_i386.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-2_all.deb Bayesian Inference of Phylogeny - manual
mrbayes-mpi_3.2.6+dfsg-2+b1_i386.deb Bayesian Inference of Phylogeny - mpi version
mrbayes_3.2.6+dfsg-2+b1_i386.deb Bayesian Inference of Phylogeny
mrboom_4.7-1_i386.deb 8 player Bomberman
mrd6_0.9.6-13+b1_i386.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_i386.deb medical image file conversion utility
mricron-data_0.20140804.1~dfsg.1-3_all.deb data files for MRIcron
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