-
cp2k (2023.1-1) experimental; urgency=medium
* New upstream release, new features include:
+ Gradients for SOS-MP2 and RPA
+ GAPW/GAPW_XC and ADMM/GAPW options for TDDFT/Linear Response
+ Excited state forces as property for TDDFT
+ Allow for XC correction in ADMM RI-RPA
+ Velocity gauge and magnetic delta pulse in RTP
+ Automatically extrapolate k-point mesh in GW
+ Add vdW options to xTB
+ Raman intensities in vibrational analysis
+ Improved NewtonX interface
+ Variational Density-Corrected DFT (DC-DFT) for EC
+ Updated active space interface
[ Debian Janitor ]
* debian/control (cp2k-data): Add Multi-Arch: foreign.
[ Michael Banck ]
* debian/watch: Updated.
* debian/control (Build-Depends): Bump libelpa-dev to 2022.11.001-1.
-- Michael Banck <email address hidden> Sat, 07 Jan 2023 23:43:15 +0100
-
cp2k (8.2-1) experimental; urgency=medium
* New upstream point release.
* debian/control (Build-Depends): Bump libxc-dev version to 5.1.0.
-- Michael Banck <email address hidden> Sat, 02 Oct 2021 11:17:59 +0200
-
cp2k (7.1-2) experimental; urgency=medium
* Team upload.
* Building using Python 3 (Closes: #936337)
* Update Standards-Version to 4.4.1 (no changes required).
* Add Rules-Requires-Root: no.
* Use dpkg-provided include to set DEB_BUILD_ARCH.
* Force upstream build system to be more verbose so that it is able to be
debugged.
-- Stuart Prescott <email address hidden> Sat, 18 Jan 2020 00:50:55 +1100
-
cp2k (7.1-1) experimental; urgency=medium
* New upstream release, new features include:
+ xTB tight-binding module
+ New canonical worm algorithm for HELIUM module
+ X-ray absorption spectra simulations using linear-response
TDDFT (XAS_TDP)
+ Contact-specific temperature, correct shift and scale factors for NEGF
+ Major updates to S-ALMO module
* debian/patches/testsuite_output.patch: Updated.
* debian/patches/libint2_support.patch: Removed, no longer needed.
* debian/watch: Updated to use the upstream-provided tarball including DBCSR
instead of the tag archive for now.
* debian/patches/makeflags.patch: Remove -ffast-math from FCFLAGS.
* debian/cp2k.examples: Updated.
* debian/control (Build-Depends): Bump libelpa-dev to 2019.11.001.
-- Michael Banck <email address hidden> Sat, 04 Jan 2020 12:36:11 +0100
