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Hash: SHA1
Format: 1.8
Date: Sun, 22 Dec 2013 20:30:51 +0100
Source: molds
Binary: molds
Architecture: source amd64
Version: 0.3.0-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
molds - Semi-empirical electronic structure and molecular dynamics
Changes:
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.
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