cp2k (2025.1-1.1) unstable; urgency=medium

  * Non-maintainer upload.
  * Don't run the autopkgtest on riscv64 where it does timeout.
    (Closes: #1102463)

 -- Adrian Bunk <bunk@debian.org>  Fri, 11 Apr 2025 11:36:53 +0300

cp2k (2025.1-1) unstable; urgency=medium

  * New upstream release, new features include:
    + Optical BSE spectra
    + Real-time Bethe-Salpeter Propagation
    + Harris and EHT methods including linear-scaling solver
    + RPA based SIGMA Functionals
    + Smeared occupation TDA
  * debian/patches/remove_youtube_links_from_docs.patch: Refreshed.
  * debian/control (Build-Depends): Added python3-sphinxcontrib-mermaid and
    python3-sphinx-reredirects.
  * debian/rules (override_dh_auto_build): Build heavy cross-referencing parts
    of the documentation only on amd64.

 -- Michael Banck <mbanck@debian.org>  Sat, 05 Apr 2025 11:59:21 +0200

cp2k (2024.2-1) unstable; urgency=medium

  * New upstream release, new features include:
    + ECP nuclear gradients
    + TDA kernel methods
    + Bethe-Salpeter equation for molecules
    + GW for small unit cells with full k-points
    + Hedin shift for G0W0
  * debian/rules (override_dh_auto_build): Update docs build.
  * debian/patches/remove_youtube_links_from_docs.patch: New patch, removes (in
    Debian) unsupported Youtube links from sphinx build.

 -- Michael Banck <mbanck@debian.org>  Sun, 30 Mar 2025 22:10:03 +0200

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.

 -- Michael Banck <mbanck@debian.org>  Sun, 19 Jan 2025 10:44:49 +0100

cp2k (2023.2-2) unstable; urgency=medium

  * Team upload.
  * No-changes source-only upload to rebuild with libsymspg2.

 -- Andrius Merkys <merkys@debian.org>  Mon, 13 Nov 2023 02:52:52 -0500

cp2k (2023.2-1) unstable; urgency=medium

  * New upstream release, new features include:
    + Intrinsic Atomic Orbitals
  * debian/patches/testsuite_output.patch: Removed, no longer applicable.
  * debian/control (Build-Depends): Added libdbcsr-dev.
  * debian/patches/system_libdbcsr.patch: New patch, modifies the Makefile to
    allow using a system-install libdbcsr.
  * debian/patches/makeflags.patch: Add libdbcsr to LIBS.
  * debian/patches/reinstate_do_regtest_script.patch: New patch, reinstates the
    removed do_regtest script - the replacement python script is not suitable
    to run regression/autopkgtests at this point.
  * debian/rules (override_dh_auto_test): Make sure do_regtest is executable.

 -- Michael Banck <mbanck@debian.org>  Sat, 16 Sep 2023 18:44:06 +0530

cp2k (2023.1-2) unstable; urgency=medium

  * Upload to unstable.

 -- Michael Banck <mbanck@debian.org>  Tue, 10 Jan 2023 19:33:46 +0100

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 <mbanck@debian.org>  Sat, 07 Jan 2023 23:43:15 +0100

cp2k (2022.2-1) unstable; urgency=medium

  * New upstream release, new features include:
    + HIP support for PW
    + K-points for the GW self-energy
    + GAPW Voronoi integration
    + Improve support for metaGGA functionals
    + State following using transition charge finger print in TDDFT
    + Barostat for frozen atoms in absolute coordinate
    + Low-scaling SOS-Laplace MP2 forces
    + RPA low-scaling gradients
    + CDFT forces based on Hirshfeld partitioning
    + GW 4-center Hartree-Fock and ADMM for exchange self-energy
    + Partially occupied Wannier states
    + GAPW_XC for TDDFPT energies
    + LibXC equivalents to ADMM exchange potentials
    + Print vibrational modes for Newton-X
    + Migrate tensor operations to new sparse matrix library DBM

 -- Michael Banck <mbanck@debian.org>  Sun, 30 Oct 2022 16:44:54 +0100

cp2k (9.1-2) unstable; urgency=medium

  * debian/rules (override_dh_auto_test): Added QS/regtest-all-electron,
    QS/regtest-double-hybrid-2, QS/regtest-elpa,
    QS/regtest-lvlshift QS/regtest-ri-mp2, QS/regtest-tddfpt-force-2,
    QS/regtest-tddfpt-lri and QS/regtest-md-lgvregion regtests.
  * debian/rules: Enable parallel build.

 -- Michael Banck <mbanck@debian.org>  Sun, 09 Jan 2022 13:30:25 +0100

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 <mbanck@debian.org>  Fri, 31 Dec 2021 16:37:32 +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 <mbanck@debian.org>  Sat, 02 Oct 2021 11:17:59 +0200

cp2k (8.1-9) unstable; urgency=medium

  * debian/cp2k.links: Switch link targets to psmp (Closes: #985519).

 -- Michael Banck <mbanck@debian.org>  Tue, 23 Mar 2021 09:02:52 +0100

cp2k (8.1-8) unstable; urgency=medium

  * debian/rules (override_dh_auto_test): Fail build if tests fail.
  * debian/tests/control: Add libint2-2 Depends on version 2.6.0-11.

 -- Michael Banck <mbanck@debian.org>  Thu, 18 Feb 2021 23:03:35 +0100

cp2k (8.1-7) unstable; urgency=medium

  * debian/control (Build-Depends): Bump libint2-dev version to 2.6.0-11
    (Closes: #982172).

 -- Michael Banck <mbanck@debian.org>  Tue, 16 Feb 2021 13:30:35 +0100

cp2k (8.1-6) unstable; urgency=medium

  * debian/patches/makeflags.patch: Add -lstdc++ to LIBS. 
  * debian/rules (Build-Depends): Bump libint2-dev version to 2.6.0-9.
  * debian/rules: Remove NO_LIBINT_ARCHS machinery.

 -- Michael Banck <mbanck@debian.org>  Sat, 30 Jan 2021 23:12:58 +0100

cp2k (8.1-5) unstable; urgency=medium

  * debian/control (Build-Depends): Revert changes from commit 76f7e1b4.

 -- Michael Banck <mbanck@debian.org>  Wed, 06 Jan 2021 15:24:59 +0100

cp2k (8.1-4) unstable; urgency=medium

  * debian/control (Build-Depends): Revert accidental local changes from last
    upload.

 -- Michael Banck <mbanck@debian.org>  Wed, 06 Jan 2021 14:32:55 +0100

cp2k (8.1-3) unstable; urgency=medium

  * debian/patches/makeflags.patch: Use mpif90 instead of gfortran as linker
    for the popt and psmp versions.

 -- Michael Banck <mbanck@debian.org>  Wed, 06 Jan 2021 12:28:27 +0100

cp2k (8.1-2) unstable; urgency=medium

  * debian/patches/makeflags.patch: Readd -fallow-argument-mismatch to FCFLAGS
    in order to fix build failures on 32bit architectures.

 -- Michael Banck <mbanck@debian.org>  Thu, 31 Dec 2020 18:26:09 +0100

cp2k (8.1-1) unstable; urgency=medium

  * New upstream release.
   + RI-HFX: Add resolution of identity for Hartree-Fock exchange
   + ALMO: Add trust region methods
   + Linear Scaling DFT: New implementation based on the submatrix method and
     matrix sign function
   + TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
   + Response code for polarizabilities: add finite difference debug, hybrid
     functionals, and ADMM
   + Harris functional based on Kohn-Sham density
   + NNP: Behler-Parrinello Neural Network Potentials
   + XAS_TDP: Add OT solver and improve performance
   + mGGA: Add stress tensor
  * debian/patches/python3.patch: Removed, no longer needed.
  * debian/patches/dbcsr_gfortran10.patch: Likewise.
  * debian/patches/gfortran10.patch: Likewise.
  * debian/patches/testsuite_output.patch: Refreshed.
  * debian/patches/makeflags.patch: Add CFLAGS variable, defining now required
    -fopenmp, add -fopenmp to FCFLAGS and drop -fallow-argument-mismatch from
    it.
  * debian/rules (override_dh_auto_test): Add one more regtest directory.

 -- Michael Banck <mbanck@debian.org>  Thu, 31 Dec 2020 14:12:29 +0100

cp2k (7.1-5) unstable; urgency=medium

  * debian/rules (override_dh_auto_test): Do not run (broken) libint-based
    tests on i386/armhf.
  * debian/patches/python3.patch: Add additional fix for do_regtest.
  * debian/rules (VERSION): Switch to psmp from popt.
  * debian/regtest.config: Likewise.

 -- Michael Banck <mbanck@debian.org>  Sun, 15 Nov 2020 12:05:22 +0100

cp2k (7.1-4) unstable; urgency=medium

  * debian/control: Update description. 
  * debian/patches/dbcsr_gfortran10.patch, debian/patches/gfortran10.patch: New
    patches fixing build failures with gfortran10, taken from upstream commits
    58ee9709, 4b61cae1 and 4ac11055.
  * debian/patches/makeflags.patch: Add -fallow-argument-mismatch to FCFLAGS
    (Closes: #957101).

 -- Michael Banck <mbanck@debian.org>  Sun, 04 Oct 2020 12:38:10 +0200

cp2k (7.1-3) unstable; urgency=medium

  * Upload to unstable.

 -- Michael Banck <mbanck@debian.org>  Sat, 04 Jul 2020 18:53:46 +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 <stuart@debian.org>  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 <mbanck@debian.org>  Sat, 04 Jan 2020 12:36:11 +0100

cp2k (6.1-3) unstable; urgency=medium

  * debian/control (Builds-Depends): Added libsymspg-dev.
  * debian/patches/makeflags.patch: Added -D__SPGLIB to DFLAGS.
  * debian/control (Build-Depends): Switch from libint-dev to libint2-dev.
  * debian/patches/makeflags.patch: Update for libint -> libint2 switch.
  * debian/patches/libint2_support.patch: New patch, adds support for libint2,
    taken from upstream commit 20ad1a1b.
  * debian/salsa-ci.yml: New file.

 -- Michael Banck <mbanck@debian.org>  Wed, 28 Aug 2019 14:06:03 +0200

# Older entries have been removed from this changelog.
# To read the complete changelog use `apt changelog cp2k`.
