Accepted cp2k 2.4.0-1 (source amd64 all)
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Hash: SHA1
Format: 1.8
Date: Mon, 23 Sep 2013 11:39:02 +0200
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source amd64 all
Version: 2.4.0-1
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)
Closes: 706608
Changes:
cp2k (2.4.0-1) unstable; urgency=low
.
* New upstream release.
+ Fixes AMBER torsion energy (Closes: #706608)
* New features include:
+ Resolution-of-the-identity RI-MP2 and RI-RPA energies
+ Non-local vDW corrections for XC functionals including B88-vDW, PBE-vDW
and B97X-D
+ Various new XC functionals via LibXC support
+ Support for non-linear core corrected (NLCC) pseudopotentials
+ Adaptive QM/MM
+ Additional linear scaling algorithms and properties
+ ELPA parallel eigensolver support
+ Possibility of using image charges
+ Integrated basis set optimisation
+ PLUMED support
.
[ Daniel Leidert ]
* debian/control (DM-Upload-Allowed): Dropped.
(Standards-Version): Bumped to 3.9.4.
(Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical.
* debian/watch: Fixed.
* debian/patches/fftw3_unaligned.patch: Dropped (applied upstream).
* debian/patches/dftb_atom_input_dependence.patch: Ditto.
* debian/patches/series: Adjusted.
.
[ Michael Banck ]
* 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/control (Build-Depends): Added libxc-dev.
* debian/patches/makeflags.patch: Added support for libxc.
* debian/rules (override_dh_auto_test): Added QS/regtest-libxc to
testsuite directories.
* debian/cp2k-data.install: Install all data files from tests/QS directory.
* debian/patches/basis_set_error_631++Gxx.patch: Dropped (applied upstream).
* debian/patches/gcc-4.8_fixes.patch: Likewise.
* debian/cp2k.install: Moved documentation to ...
* debian/cp2k-data.install: ... here.
Checksums-Sha1:
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7a715f052cddcb0b011fe49994c204044ac4a635 22907600 cp2k_2.4.0.orig-testresults.tar.bz2
c6a33849353026d011c5fc20581a93bfc841b688 50513610 cp2k_2.4.0.orig.tar.bz2
48d8f728ba7a4830735a53a85ff8603ba728a5c5 12644 cp2k_2.4.0-1.debian.tar.gz
cc6256eebedbab1565920a9ad65ea7f52a41440d 9105152 cp2k_2.4.0-1_amd64.deb
e2097757152cb59afb1541a861f3ee1d5f1f7743 17734804 cp2k-data_2.4.0-1_all.deb
Checksums-Sha256:
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90e79244de9ac96d0040ffa40ee530af2f0bb5e0655cdcdfd23b3ff40ff2f630 22907600 cp2k_2.4.0.orig-testresults.tar.bz2
9208af877b0854456ec4b550d75d96bdff087406dfed8b38f95028a1f108392d 50513610 cp2k_2.4.0.orig.tar.bz2
509bc88588e929e0661519005486434211a5ef69c5cb1a2b4fba2369910d3082 12644 cp2k_2.4.0-1.debian.tar.gz
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Files:
b6dcaa6dc3991c86be5b5e50ed0027ec 1721 science optional cp2k_2.4.0-1.dsc
9013c812aa6260c08b605757ebeb75b0 22907600 science optional cp2k_2.4.0.orig-testresults.tar.bz2
0357cdc792e03cf5e1262441288bb93c 50513610 science optional cp2k_2.4.0.orig.tar.bz2
c9bc8b0d8bdf84d5617f7c3e5558738c 12644 science optional cp2k_2.4.0-1.debian.tar.gz
31c8d6c14bda32d0d1789b8129b248d3 9105152 science optional cp2k_2.4.0-1_amd64.deb
1879ba892baddc81b255aa7f32839638 17734804 science optional cp2k-data_2.4.0-1_all.deb
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