psi4 (1:1.3.2+dfsg-5) unstable; urgency=medium * debian/patches/numpy-1.24.patch: New patch, fixes runtime errors with numpy-1.24, partly taken from upstream commits 7398292 and f5b7cf9 (Closes: #1027216). -- Michael Banck Sun, 29 Jan 2023 23:46:37 +0100 psi4 (1:1.3.2+dfsg-4) unstable; urgency=medium [ James Addison ] * debian/patches/cmake_pymodulesuffix.patch: New patch, fixes runtime errors with Python 3.11 (Closes: #1027025). [ Michael Banck ] * debian/watch: Updated. -- Michael Banck Sat, 07 Jan 2023 19:13:25 +0100 psi4 (1:1.3.2+dfsg-3) unstable; urgency=medium * debian/patches/gcc12_compile_fix.patch: New patch, fixes a build error with gcc-12, taken from upstream commit 3ed26f7b (Closes: #1013017). -- Michael Banck Fri, 04 Nov 2022 17:31:27 +0100 psi4 (1:1.3.2+dfsg-2.1) unstable; urgency=medium * Point dh_python3 at the installed Python extension (Closes: #1004907). -- Stefano Rivera 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 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 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 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 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 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 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 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 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 Sun, 14 Jan 2018 11:12:10 +0100 psi4 (1:1.1-4) unstable; urgency=medium * debian/rules: Set builddirectory option globally. -- Michael Banck 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Sun, 03 Nov 2013 17:43:51 +0100