-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA256
Format: 1.8
Date: Sun, 19 Jan 2025 10:44:49 +0100
Source: cp2k
Architecture: source
Version: 2024.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Changes:
cp2k (2024.1-1) unstable; urgency=medium
.
* New upstream release, new features include:
+ TDDFPT: Pseudopotentials, GAPW, GPW, and forces
+ RI-HFX for K-points (with gradients and ADMM)
+ Long-range quantum computing (WF) in short-range DFT embedding
+ Active space: Implement ERI calculation using half-transformed integrals
+ GW: open-shell periodic GW
+ G0W0/SOC: bandstructure, PDOS, local bandgap, periodic
+ NNP: Helium-Solute for interaction
+ Time-dependent Field for EMD
* debian/patches/makeflags.patch: Move MPI build flags to debian/rules as
LIB_MPI variable.
* debian/patches/makeflags.patch: Move Elpa build flags to ...
* debian/rules: ... here.
* debian/control (Build-Depends): Added python3-lxml, python3-myst-parser and
python3-sphinx-rtd-theme.
* debian/rules (override_dh_auto_clean, override_dh_auto_build): Update
manual build to be in docs/ not tools/manual/.
* debian/cp2k-data.install: Likewise.
* debian/rules (override_dh_auto_test): Temporarily remove the
QS/regtest-epr-2, QS/regtest-lsroks, QS/regtest-nmr-2 and TAMC/regtest
directories due to testsuite failures.
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