Accepted cp2k 2.5.0-1 (source amd64 all)
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Hash: SHA1
Format: 1.8
Date: Sat, 01 Mar 2014 17:17:41 +0100
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source amd64 all
Version: 2.5.0-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
cp2k - Ab Initio Molecular Dynamics
cp2k-data - Ab Initio Molecular Dynamics (data files)
Changes:
cp2k (2.5.0-1) unstable; urgency=low
.
* New upstream release, new features include:
+ MP2 and RI-MP2 gradients
+ Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies
for linear scaling of molecular systems
+ Global optimization of geometries
+ Tree Monte Carlo: additional parallelism in MC
+ Post-SCF linear response, including Raman
+ Relativistic corrections for atomic blocks
+ Integrated molecular basis set optimization
+ RI-MP2 auxiliary basis optimization
.
[ Michael Banck ]
* debian/control (Description): Overhauled.
* debian/cp2k-data.install: Added NLCC_POTENTIALS data file.
* debian/upstream: Updated citation reference and Repository-Browse URL.
* debian/patches/testsuite_output.patch: Refreshed.
* debian/cp2k.examples: Updated for moved regtest.
* debian/cp2k.docs: Removed, the tutorials were moved to the website.
* debian/rules (override_dh_auto_clean, override_dh_auto_build): Directory
"web/manual" got renamed to "tools/manual", rename acoordingly. Also drop
the javascript-enabled version of the manual, as the respective .xsl file
no longer exists (or rather, the javascript version is now the standard).
* debian/cp2k-data.install: Likewise.
* debian/rules (override_dh_auto_test): do_regtest has been moved to
tools/regtesting, rename accordingly.
* debian/regtest.config: Likewise.
* debian/regtest.config: New variables "quick", "nobuild" and "nosvn".
* debian/rules (override_dh_auto_test): Remove -quick option from
command-line.
* debian/patches/makefile_linking.patch: New patch, adds required internal
and external libraries to fes linking command-line.
* debian/patches/makeflags.patch: Removed OBJECTS_ARCHITECTURE variable, as
it is on longer used by the code.
* debian/control (Description): Updated for new 2.5.0 features.
* debian/rules (override_dh_auto_test): Replaced several regtest directories
with similar, but quicker to run, directories. Also add several more
regtest directories.
* debian/patches/fortran_continuing_lines.patch: Removed, no longer needed.
* debian/patches/subversion_branch.patch: New patch, adds revisions from
upstream cp2k-2_5-branch: r13644.
Checksums-Sha1:
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db5df4c6cfc3125cb068ee45a815c7ca23802551 12512 cp2k_2.5.0-1.debian.tar.xz
d4eaaf3445acc00ff8dfcf696b56bc23e595023b 9736162 cp2k_2.5.0-1_amd64.deb
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Checksums-Sha256:
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Files:
357f72a5edc56803f4ce4a713f03836f 1721 science optional cp2k_2.5.0-1.dsc
49e213725c9cb77454fdf3360eee050f 23196221 science optional cp2k_2.5.0.orig-testresults.tar.bz2
16e90e0994593544912e1d211ccce002 49087051 science optional cp2k_2.5.0.orig.tar.bz2
8a2886a0a0cc58571bb4e67dada066e8 12512 science optional cp2k_2.5.0-1.debian.tar.xz
66cbc61a4ba939fb667131664b51a78d 9736162 science optional cp2k_2.5.0-1_amd64.deb
33ddb78b4c0f0f461c77e79701f159fe 17563122 science optional cp2k-data_2.5.0-1_all.deb
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