Accepted aces3 3.0.6-8 (source i386 all) into unstable, unstable
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Hash: SHA1
Format: 1.8
Date: Mon, 13 Oct 2014 00:56:11 +0200
Source: aces3
Binary: aces3 aces3-data
Architecture: source i386 all
Version: 3.0.6-8
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
aces3 - Advanced Concepts in Electronic Structure III
aces3-data - Advanced Concepts in Electronic Structure III
Closes: 687287
Changes:
aces3 (3.0.6-8) unstable; urgency=medium
.
[ Michael Banck ]
* debian/patches/testsuite_input.patch: Updated all testsuite input files
with much less demanding H2O coordinates and VDZ basis sets.
* debian/patches/testsuite_prepare.patch: Run testsuite with two MPI
processes. Otherwise, most tests abort.
* debian/patches/testsuite_quicktests.patch: New patch, define a new set
$(QUICKTESTS) of tests which only runs a few tests to check basic
functionality. Also create a runscript-quick to run them.
* debian/patches/testsuite_prepare.patch: Adjusted to no longer modify the
set of tests in $(TESTS).
* debian/rules (override_dh_auto_test): Run runscript-quick instead of
runcript.
* debian/patches/fix_binary_characters_in_output.patch: New patch, crops the
sial_program variable at 60 characters, avoiding binary garbage at the end
which makes the ACESIII output files be recognized as binary files by Unix
tools (Closes: #687287).
* debian/aces3.install: Install SIO into /usr/share, not /usr/lib, as they
are architecture-independent.
* debian/patches/default_directories.patch: Adjusted for new location of the
SIO files.
* debian/control (aces3-data): New package.
* debian/control (aces3/Depends): Depend on it.
* debian/aces3-data.install: New file, install the SIO and GENBAS files.
* debian/aces3.install: No longer install SIO and GENBAS files.
* debian/docs: Renamed to...
* debian/aces3-data.docs: ...this.
* debian/upstream (Name, Registration): New fields.
* debian/upstream (References): Added Comp. Mol. Sci. review.
* debian/patches/testsuite_compare.patch: New patch, updates the reference
test suite results with values taken from ACES II calculations on the new
testsuite inputs from debian/patches/testsuite_input.patch. In case no ACES
II results were available (for the test cases 1.3.2.1, 3.1.4.1, 3.1.4.2,
3.2.2.1 and 3.2.2.2), values from ACES III on amd64 were taken.
* debian/aces3.install: Install the SIAL compiler into /usr/bin as well.
* 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/patches/makeflags.patch: Added -fno-aggressive-loop-optimizations to
FFLAGS.
* debian/upstream: Moved to debian/upstream/metadata.
.
[ Andreas Tille ]
* debian/upstream: New file.
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Files:
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8ed1c7470bbc958d00e5c17adb4c459b 15680 science optional aces3_3.0.6-8.debian.tar.xz
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