psi4 (1:1.3.2+dfsg-2.1) unstable; urgency=medium

  * Point dh_python3 at the installed Python extension (Closes: #1004907).

 -- Stefano Rivera <stefanor@debian.org>  Sat, 26 Mar 2022 08:31:19 -0400

psi4 (1:1.3.2+dfsg-2) unstable; urgency=medium

  * Tighten dependencies on libint (Closes: #983481)

 -- Graham Inggs <ginggs@debian.org>  Thu, 04 Mar 2021 11:31:06 +0000

psi4 (1:1.3.2+dfsg-1) unstable; urgency=medium

  * Team upload.
  * Remove binary without source from upstream tarball
  * Fix some issues recent Python3 is more picky than before
    Closes: #982171
  * Do not ship __pycache__ dirs as leftovers from build time test
  * Fix path to bash
  * Simplify backports
  * Drop unnecessary default dh-argument --parallel
  * Fix spelling of Python in long description

 -- Andreas Tille <tille@debian.org>  Fri, 19 Feb 2021 14:52:51 +0100

psi4 (1:1.3.2-3) unstable; urgency=medium

  * debian/control (psi4/Depends): Add python3-qcelemental (Closes: #949291).

 -- Michael Banck <mbanck@debian.org>  Sun, 19 Jan 2020 21:38:29 +0100

psi4 (1:1.3.2-2) unstable; urgency=medium

  * debian/TODO: Removed.
  * debian/tests/testsuite.sh: Print last 100 lines of logfile in case of
    failures.
  * debian/control (Build-Depends): Rebuilt against libgg2 (Closes: #942242).
  * debian/patches/gau2grid_2_support.patch: New patch, adds support for
    gau2grid 2.0, taken from upstream commits b42769d7, d023b9d3 and 643a4661.

 -- Michael Banck <mbanck@debian.org>  Wed, 01 Jan 2020 13:51:25 +0100

psi4 (1:1.3.2-1) unstable; urgency=medium

  * New upstream release. New features include:
   + In-memory DFT collocation grids lowering the total cost of DFT by up to a
     factor of two
   + RHF analytic dipole derivatives
  * debian/patches/runtests_python3.patch: Refreshed.
  * debian/patches/verbose_makefile.patch: Updated.
  * debian/patches/relax_external_cmake_requirements.patch: Likewise.
  * debian/patches/libxc_external.patch: Likewise.
  * debian/patches/libderiv_include_location.patch: Removed, no longer needed.
  * debian/patches/dfhelper_crash_fix.patch: Likewise.
  * debian/patches/testsuite_32bit_memory.patch: Likewise.
  * debian/control (Build-Depends): Add versioned dependency to libxc-dev
    (4.2.3-1). 
  * debian/control (Build-Depends): Added python3-qcelemental.
  * debian/compat: Bumped to 10.
  * debian/patches/libint_external.patch: New patch, allows building with
    external Libint.
  * debian/TODO: Removed.

 -- Michael Banck <mbanck@debian.org>  Sun, 21 Jul 2019 09:54:10 -0300

psi4 (1:1.2.1-2) unstable; urgency=medium

  * debian/control (Standards-Version): Bumped to 4.3.0.
  * debian/control (Build-Depends): Added python3-networkx.
  * debian/control (psi4/Depends): Added python3 runtime modules
    python3-deepdiff, python3-numpy, python3-networkx and python3-pybind11.
  * debian/control (Build-Depends): Removed Boost libraries, no longer needed.
  * debian/patches/libxc_external.patch: Remove WPBE functional from dft-smoke
    test, as it is not available.
  * debian/rules (override_dh_auto_configure) Removed MAX_AM_ERI from CMake
    definitions.
  * debian/patches/dfhelper_crash_fix.patch: New patch, fixes segfaults in
    DFHelper::transform, taken from upstream commit e286fcebf.
  * debian/patches/testsuite_32bit_memory.patch: New patch, avoids memory
    allocations above 2GB for 32bit architectures.
  * debian/tests: Added autopkgtests based on upstream's `smoketest' target.

 -- Michael Banck <mbanck@debian.org>  Sat, 05 Jan 2019 15:45:33 +0100

psi4 (1:1.2.1-1) unstable; urgency=medium

  * New upstream release.  New features include:
   + Density-Fitted (DF) CCSD(T) Gradients
   + Spin-Network-Scaled MP2 (SNS-MP2)
   + VV10 non-local dispersion
   + Hundreds of new DFT Functionals via LibXC
   + Dispersion Corrected Spin-Component Scaled Double Hybrid (DSD) Functionals
   + Second-Order SCF Convergence of Density Functional Theory
   + Coupled Perturbed Self-Consistent Field (HF and DFT)
   + Second-Order Electron Propagator Theory (EP2)
   + SAPT0 with S^Infinity Induction and Induction Exchange
   + Density-fitted Gradients for range-separated and CAM Functionals
  * debian/patches/relax_dmrg_caspt2_test.patch: Removed, no longer needed.
  * debian/patches/fix_manual_build.patch: Likewise.
  * debian/patches/support-pybind11-2.2.patch: Likewise.
  * debian/control (Build-Depends): Bump libchemps2-dev version to 1.8.5-1.
  * debian/control (Build-Depends): Added libgg-dev and libxc-dev.
  * debian/control (Description): Update capabilities.
  * debian/patches/verbose_makefile.patch: Updated.
  * debian/rules (override_dh_auto_configure): Set PYTHON_EXECUTABLE to
    python3.
  * debian/control (Build-Depends): Added python3-deepdiff.
  * debian/patches/relax_external_cmake_requirements.patch: New patch, relaxes
    the pybind11 cmake requirements.
  * debian/patches/libxc_external.patch: New patch, allows building with
    external LibXC.
  * debian/rules (override_dh_auto_test): No longer run chemps2 tests
    explicitly, there are some included in quicktests now.

 -- Michael Banck <mbanck@debian.org>  Fri, 04 Jan 2019 10:44:11 +0100

psi4 (1:1.1-6) unstable; urgency=medium

  * debian/patches/support-pybind11-2.2.patch: New patch, fixes build failure
    with pybin11-2.2, by Gilles Filippini (Closes: #897492).
  * debian/control (Build-Depends): Added dh-python.
  * debian/control (psi4/Depends): Added ${python3:Depends}.
  * debian/rules: Added --with python3, thanks to Adrian Bunk (Closes:
    #906094).
  * debian/patches/support-pybind11-2.2.patch: Include upstream commit
    5c0b2ffd and parts of upstream commit 34fec146.
  * debian/psi4.install: Update lib directory.
  * debian/rules (override_dh_auto_configure): Define ENABLE_CheMPS2.
  * debian/control (Build-Depends): Added chemps2.
  * debian/patches/runtests_python3.patch: New patch, sets python3 as
    interpreter for python tests.

 -- Michael Banck <mbanck@debian.org>  Sun, 09 Dec 2018 19:42:51 +0100

psi4 (1:1.1-5) unstable; urgency=medium

  * debian/control (Build-Depends): Added python3-pytest.
  * debian/patches/verbose_makefile.patch: New patch, turns on verbose CMake
    output.
  * debian/rules (override_dh_auto_configure): Define ENABLE_XHOST to off and
    MAX_AM_ERI to 4 in line with libint-dev package, remove no longer used
    definitions.
  * debian/rules (override_dh_auto_test): Adjust test directory following
    upstream's renaming.
  * debian/rules (override_dh_auto_install): No longer install the HTML manual
    (Closes: #887068).  
  * debian/psi4-data.install: Likewise.

 -- Michael Banck <mbanck@debian.org>  Sun, 14 Jan 2018 11:12:10 +0100

# For older changelog entries, run 'apt-get changelog psi4'
