Debian
cp2k package

cp2k 9.1-1 source package in Debian

Changelog

cp2k (9.1-1) unstable; urgency=medium

  * New upstream release, new features include:
   + Forces and stress tensor for MP2-based double-hybrids
   + Forces for RI-HFX
   + Forces for TDDFT
   + Regularized RI for periodic GW
   + Beadwise constraints to PINT
   + Analytical stress tensor for NNP
   + Ghost particles and tip scan for xTB
   + GAL21 forcefield
   + Analytical derivatives of the MO coefficients with respect to nuclear
     coordinates
   + Gromacs QM/MM support
   + NEWTONX interface
  * Upload to unstable.
  * debian/control (Build-Depends): Bump libelpa-dev to 2021.11.001-1.
  * debian/patches/makeflags.patch: Bump __ELPA define to 202111..

 -- Michael Banck <email address hidden>  Fri, 31 Dec 2021 16:37:32 +0100

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section

Builds

Downloads

File Size SHA-256 Checksum
cp2k_9.1-1.dsc 2.2 KiB 7e277a0a5c789354e4ab978faec3a7ebd89395c06086fe0bbcd8ec3a403de055
cp2k_9.1.orig.tar.bz2 61.7 MiB fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6
cp2k_9.1-1.debian.tar.xz 15.1 KiB 9696eacd4ad3dba49071f68f253991697646c7ae59fe5be00a701e222894bc65

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