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