molds_0.3.1-1+b7_amd64.deb


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Description

molds - Semi-empirical electronic structure and molecular dynamics

Property Value
Distribution Debian Sid
Repository Debian Main amd64
Package filename molds_0.3.1-1+b7_amd64.deb
Package name molds
Package version 0.3.1
Package release 1+b7
Package architecture amd64
Package type deb
Category science
Homepage http://en.sourceforge.jp/projects/molds/
License -
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Download size 383.89 KB
Installed size 1.45 MB

Alternatives

Package Version Architecture Repository
molds_0.3.1-1+b7_i386.deb 0.3.1 i386 Debian Main
molds - - -

Requires

Name Value
libboost-mpi1.67.0 -
libboost-serialization1.67.0 -
libboost-system1.67.0 -
libboost-thread1.67.0 -
libc6 >= 2.14
libgcc1 >= 1:3.0
libgomp1 >= 4.9
liblapacke -
libopenblas-base -
libopenmpi3 -
libstdc++6 >= 5.2

Download

Type URL
Mirror ftp.br.debian.org
Binary Package molds_0.3.1-1+b7_amd64.deb
Source Package molds

Install Howto

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

Files

Path
/usr/bin/MolDS.out
/usr/bin/molds
/usr/share/doc/molds/README.txt.gz
/usr/share/doc/molds/changelog.Debian.amd64.gz
/usr/share/doc/molds/changelog.Debian.gz
/usr/share/doc/molds/copyright
/usr/share/doc/molds/examples/ch4_am1.in
/usr/share/doc/molds/examples/ch4_am1_davidsonCIS_singlet.in
/usr/share/doc/molds/examples/ch4_am1_directCIS_singlet.in
/usr/share/doc/molds/examples/ch4_cndo2.in
/usr/share/doc/molds/examples/ch4_indo.in
/usr/share/doc/molds/examples/ch4_mndo.in
/usr/share/doc/molds/examples/ch4_mndo_davidsonCIS_singlet.in
/usr/share/doc/molds/examples/ch4_mndo_directCIS_singlet.in
/usr/share/doc/molds/examples/ch4_pm3.in
/usr/share/doc/molds/examples/ch4_pm3_davidsonCIS_singlet.in
/usr/share/doc/molds/examples/ch4_pm3_directCIS_singlet.in
/usr/share/doc/molds/examples/ch4_zindos_davidsonCIS_singlet.in
/usr/share/doc/molds/examples/ch4_zindos_directCIS_singlet.in
/usr/share/doc/molds/examples/h2o_zindos_directCIS_singlet.in
/usr/share/doc/molds/examples/h2s_cndo2.in
/usr/share/doc/molds/examples/h2s_zindos_davidsonCIS_singlet.in
/usr/share/doc/molds/examples/h2s_zindos_directCIS_singlet.in
/usr/share/lintian/overrides/molds

Changelog

2014-10-26 - Michael Banck <mbanck@debian.org>
molds (0.3.1-1) unstable; urgency=medium
* New upstream release.
* Acknowledge NMU.
* debian/patches/makefile_flags.patch: Updated.
* debian/patches/testsuite_output.patch: Updated, one hunk applied upstream.
* debian/patches/testsuite_output.patch: Fixed patch to not filter out
everything.
* debian/control (Standards-Version): Bumped to 3.9.6.
2014-08-09 - Matthias Klose <doko@debian.org>
molds (0.3.0-3.1) unstable; urgency=medium
* Non-maintainer upload.
* Fix build failure with GCC 4.9 (Katsuhiko Nishimra). Closes: #746884.
2013-12-23 - Michael Banck <mbanck@debian.org>
molds (0.3.0-3) unstable; urgency=low
* debian/control (Build-Depends): Added mpi-default-bin.
2013-12-23 - Michael Banck <mbanck@debian.org>
molds (0.3.0-2) unstable; urgency=low
* debian/rules (CC): Reintroduced as mpicxx.
* debian/rules (override_dh_auto_test): Filter out warnings from OpenBLAS
rather than redirecting stderr to /dev/null.
* debian/patches/testsuite_output.patch: New patch, removes spurious "Max
Heap:" differences from output diffing.
2013-12-22 - Michael Banck <mbanck@debian.org>
molds (0.3.0-1) unstable; urgency=low
* New upstream release (upstream tarball based on subversion revision 1586).
New features include:
- Hybrid MPI/OpenMP parallelization.
- GEDIIS algorithm added for geometry optimizations
- Mulliken population in excited states
- Unpaired electron population
* debian/patches/makefile_flags.patch: Updated.
* debian/control (Build-Depends): Added mpi-default-dev.
* debian/rules (CC): Removed.
* debian/control (Build-Depends): Added libboost-mpi-dev,
libboost-serialization-dev and libboost-thread-dev.
* debian/rules (override_dh_auto_build): Do not run depend target
explicitly.
* debian/rules (LIBS): Renamed to ...
* debian/rules (LIBSBASE): ... this.
* debian/rules (LIBSBASE): Added -lstdc++, -lm, -lmpi and -lmpi_cxx.
* debian/patches/lapacke_rpath.patch: Removed.
* debian/molds.install: Updated to renamed filename.
* debian/molds.links: New file, ship a compatibility symlink for the renamed
MolDS.out executable.
* debian/rules (override_dh_auto_clean): Remove test/temp.dat, if present.
* debian/rules (OMPI_MCA_orte_rsh_agent): New variable.
* debian/patches/makefile_flags.patch: Added -lboost_system to BOOST_LIBS
variable.
* debian/rules (override_dh_auto_test): Teporarily redirect stderr to
/dev/null to avoid very large amounts (> 1 million) of warnings from
OpenBLAS (see #684344).
* debian/molds.examples: New file, adding some test cases as exapmles.
2012-12-29 - Michael Banck <mbanck@debian.org>
molds (0.2.0-1) unstable; urgency=low
* New upstream relesae (upstream tarball based on subversion revision 1157).
* debian/patches/makefile_flags.patch: Updated.
* debian/patches/lapacke_rpath.patch: Updated.
* debian/control (Build-Depends): Added libblas-dev.
* debian/rules (LIBS): New variable.
2012-08-19 - Michael Banck <mbanck@debian.org>
molds (0.0~20120819-1) unstable; urgency=low
* Initial release (Closes: #685316).

See Also

Package Description
molly-guard_0.7.1_all.deb protects machines from accidental shutdowns/reboots
mom_0.5.12-1_all.deb Dynamically manage system resources on virtualization hosts
mon-client_1.2.0-2_all.deb modules for interfacing with the mon package
mon-contrib_1.0+dfsg-4_amd64.deb contributed tools, monitors and alert for mon
mon_1.3.3-3_amd64.deb monitor hosts/services/whatever and alert about problems
mona_1.4-17-1+b1_amd64.deb theorem prover based on automata
monajat-applet_4.1-2_all.deb Islamic supplications tray applet
monajat-data_4.1-2_all.deb Islamic supplications database
monajat-mod_4.1-2_all.deb Islamic supplications console utility
monajat-screenlet_4.1-2_all.deb Islamic supplications screenlet
monero-tests_0.13.0.4-2_amd64.deb cryptocoin client for Monero network - testsuite
monero_0.13.0.4-2_amd64.deb cryptocoin client for Monero network - daemon and tools
mongo-tools_3.4.14-4_amd64.deb collection of tools for administering MongoDB servers
mongodb-clients_3.4.18-2+b1_amd64.deb object/document-oriented database (client apps)
mongodb-dev_1.1.3-3_all.deb MongoDB C++ Driver (transitional package)
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