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
psi4 (1:1.1-4) unstable; urgency=medium
* debian/rules: Set builddirectory option globally.
-- Michael Banck <mbanck@debian.org> Mon, 08 Jan 2018 19:15:01 +0100
psi4 (1:1.1-3) unstable; urgency=medium
* debian/rules (override_dh_auto_build): Remove rule.
-- Michael Banck <mbanck@debian.org> Mon, 08 Jan 2018 17:40:01 +0100
psi4 (1:1.1-2) unstable; urgency=medium
* debian/upstream/metadata: Citation updated with 1.1 JCTC paper.
* debian/patches/fix_manual_build.patch: New patch, fixes building the sphinx
manual, taken from upstream commits 92b4c55b and 17b16a23.
* debian/control (Build-Depends): Switch python packages to python3.
* debian/psi4-data.install: Update directory.
* debian/psi4.install: Include /usr/lib/psi4 as well.
-- Michael Banck <mbanck@debian.org> Mon, 08 Jan 2018 15:51:17 +0100
psi4 (1:1.1-1) unstable; urgency=medium
* New upstream release. New features include:
+ RHF second derivatives
+ RHF-CCSD(T) gradients
+ RHF-CC2 gradients
+ X2C relativistic corrections
[ Michael Banck ]
* debian/watch: Updated.
* debian/control: Update description with new features.
* debian/control (Build-Depends): Added python-pybind11 and bumped required
libint-dev version to 1.2.0.
* debian/patches/relax_dmrg_caspt2_test.patch: Updated.
* debian/patches/libderiv_include_location.patch: New patch, includes the
libderiv.h header from its own directory.
* debian/patches/system_libint.patch,
debian/patches/default_data_directory.patch,
fix-cloud_sptheme-sphinx1.4.patch: Disabled for now.
-- Michael Banck <mbanck@debian.org> Sat, 06 Jan 2018 22:59:28 +0100
psi4 (1:1.0-1) unstable; urgency=medium
* New upstream stable release. Changes since beta5 include:
+ CASSCF and DF-CASSCF energies.
+ DF-CCSD gradients
+ DF/CD-orbital optimized MP2
+ X2C scalar relativistic corrections
* debian/patches/psi4rc-changes.patch: Removed, no longer needed.
* debian/patches/chemps_1_7_support.patch: Likewise.
* debian/patches/relax_dmrg_caspt2_test.patch: Refreshed.
* debian/patches/default_data_directory.patch: Likewise.
-- Michael Banck <mbanck@debian.org> Fri, 23 Sep 2016 22:02:40 +0200
psi4 (1:1.0~rc-3) unstable; urgency=medium
* debian.rules: Disable automatically enabled build options,
fixes FTBFS in Ubuntu. (Closes: #827769)
* debian/patches/fix-cloud_sptheme-sphinx1.4.patch: New patch,
fix building documentation with Sphinx 1.4, see #829230.
-- Graham Inggs <ginggs@debian.org> Wed, 06 Jul 2016 11:16:43 +0200
psi4 (1:1.0~rc-2) unstable; urgency=medium
* debian/rules (dh_override_auto_test): Set CTEST_OUTPUT_ON_FAILURE=TRUE.
-- Michael Banck <mbanck@debian.org> Sun, 29 May 2016 21:28:48 +0200
psi4 (1:1.0~rc-1) unstable; urgency=medium
* New upstream release candidate.
* debian/patches/git_version_fix.patch: Removed, no longer needed.
* debian/patches/gcc5_compile_error.patch: Likeweise.
* debian/patches/fix-deprecated-perl-defined.patch: Likewise.
* debian/control (Description): Update capabilities.
* debian/patches/chemps_1_7_support.patch: New patch, adds support for
version 1.7 of chemps2.
* debian/patches/system_libint.patch: Refreshed and updated.
* debian/rules (override_dh_auto_install): Update list of samples.
* debian/control (Build-Depends): Removed libgsl-dev.
* debian/patches/default_data_directory.patch: New patch, reverts the data
directory to `/usr/share/psi', from `/usr/share/psi4'.
* debian/patches/relax_dmrg_caspt2_test.patch: New patch, makes the
dmrg-caspt2-n2 testcase take less time.
-- Michael Banck <mbanck@debian.org> Sat, 28 May 2016 21:53:24 +0200
psi4 (1:0.3-5) unstable; urgency=medium
* Fix FTBFS with perl 5.22, thanks gregor herrmann. (Closes: #810017)
* Update debian/watch, remove debian/get-orig-source.sh and
debian/README.source since upstream moved to GitHub.
* Update debian/copyright: remove one unnecessary item, add two items,
fix license short names to make Lintian happy.
* Add debian/clean to fix FTBFSx2.
-- Graham Inggs <ginggs@debian.org> Tue, 12 Jan 2016 17:10:34 +0200
psi4 (1:0.3-4) unstable; urgency=medium
* Update build dependencies for GSL 2, change libgsl0-dev to libgsl-dev,
thanks Bas Couwenberg. (Closes: #807236)
* Add myself to uploaders.
-- Graham Inggs <ginggs@debian.org> Thu, 17 Dec 2015 09:58:13 +0200
psi4 (1:0.3-3) unstable; urgency=medium
* debian/rules (override_dh_auto_build): Fix building of manual.
* debian/patches/system_libint.patch: New patch, skips building of the
internal libint and uses the system-provided one.
* debian/control (Build-Depends): Added libint-dev.
* debian/rules (override_dh_auto_configure): Add -DEXPLICIT_LIBS option.
* debian/rules (override_dh_auto_install): Create example directory at start
and install example data under debian/tmp.
* debian/rules (override_dh_auto_install): Fix installation of HTML
documentation.
* debian/psi4.install: Install example psi4rc.
* debian/psi4-data.install: Install HTML documentation and example inputs.
* debian/psi4-data.links: Removed.
-- Michael Banck <mbanck@debian.org> Thu, 01 Oct 2015 10:57:40 +0200
psi4 (1:0.3-2) unstable; urgency=medium
* debian/patches/gcc5_compile_error.patch: New patch, fixes compile errors
with g++-5 on various architectures, taken from upstream commit de1fc3ed.
* debian/rules (override_dh_auto_install-arch,
* override_dh_auto_install-indep): Combine both into override_dh_auto_install
again, to fix Arch:all building.
* debian/rules (override_dh_auto_install): Remove all byte-compiled python
files from python data directory.
-- Michael Banck <mbanck@debian.org> Wed, 23 Sep 2015 12:12:19 +0200
psi4 (1:0.3-1) unstable; urgency=medium
* New upstream prerelease.
* debian/patches/git_version_fix.patch: New patch, fixes a build failure for
release tarballs if GIT_VERSION is not defined, taken from upstream commit
1b91513b.
* debian/control (Build-Depends): Replaced autotools-dev with cmake.
* debian/control (Build-Depends): Added libboost-chrono-dev and
libboost-timer-dev.
* debian/rules (override_dh_auto_configure): Remove autoconf-specific
options, and add CMAKE_BUILD_TYPE=RelWithDebInfo define.
* debian/rules (PSI_SCRATCH, SCRATCH): Removed.
* debian/rules (override_dh_auto_clean): Update accordingly.
* debian/rules (override_dh_auto_test): Create scratch directory and run
`ctest -L quicktests' as testsuite.
* debian/rules (OMPI_MCA_orte_rsh_agent): New variable.
* debian/rules (override_dh_auto_install-indep): Remove samples from data
directory.
* debian/control (Build-Depends): Added libchemps2-dev.
* debian/rules: Remove autotools_dev option from dh.
* debian/rules (override_dh_auto_configure): Add -DENABLE_CHEMPS2 and
-DCHEMPS2_ROOT options.
* debian/control (Build-Depends): Added libhdf5-dev and libgsl0-dev.
* debian/control (Description): Add DMRG.
* debian/rules (override_dh_auto_test): Also run DMRG tests.
* debian/upstream: Move to ...
* debian/upstream/metadata: ... here.
* debian/control (Standards-Version): Bumped to 3.9.6.
-- Michael Banck <mbanck@debian.org> Tue, 22 Sep 2015 19:00:36 +0200
psi4 (4.0~beta5+dfsg-2) unstable; urgency=low
* debian/rules (DEB_BUILD_MULTIARCH): New variable, populated from
dpkg-architecture.
* debian/rules (override_dh_auto_configure): Added --with-boost-libdir.
* debian/rules (override_dh_auto_install): Split up into
override_dh_auto_install-arch and override_dh_auto_install-indep (Closes:
#732044).
* debian/README.source: New file.
-- Michael Banck <mbanck@debian.org> Sat, 14 Dec 2013 20:00:46 +0100
psi4 (4.0~beta5+dfsg-1) unstable; urgency=low
* Initial Upload of psi4, based on psi3 packaging.
-- Michael Banck <mbanck@debian.org> Sun, 03 Nov 2013 17:43:51 +0100