Format: 1.8
Date: Fri, 04 Jan 2019 10:44:11 +0100
Source: psi4
Binary: psi4 psi4-data
Architecture: ppc64el
Version: 1:1.2.1-1
Distribution: disco-proposed
Urgency: medium
Maintainer: Launchpad Build Daemon <buildd@bos02-ppc64el-003.buildd>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
 psi4       - Quantum Chemical Program Suite
 psi4-data  - Quantum Chemical Program Suite (data files)
Changes:
 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, alongs building with
     external LibXC.
   * debian/rules (override_dh_auto_test): No longer run chemps2 tests
     explicitly, there are some included in quicktests now.
Checksums-Sha1:
 5517bcc2f5c6171fff919fe9c953fd3aeab28f3f 136468864 psi4-dbgsym_1.2.1-1_ppc64el.ddeb
 a431d866070042de5b2d23d052deabc42ec17170 12907 psi4_1.2.1-1_ppc64el.buildinfo
 205170206a2657d3f3cfe6f57a56d46c1ee98b3e 6431324 psi4_1.2.1-1_ppc64el.deb
Checksums-Sha256:
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 36388c5e43caad13e7d790b9b071a0712476f803630b221500faafb166c534e9 12907 psi4_1.2.1-1_ppc64el.buildinfo
 c68b6eaac12d3fdf9b9fd4c89d50c8aff24d99d5163b5e3814f5a4bf35af1fbc 6431324 psi4_1.2.1-1_ppc64el.deb
Files:
 335c1b4eb5afc4551b02b3c6aaca19e9 136468864 debug optional psi4-dbgsym_1.2.1-1_ppc64el.ddeb
 efcf035d52637162142ed751165f4c30 12907 science optional psi4_1.2.1-1_ppc64el.buildinfo
 5b221b21e07117b74334bbbd47743ed9 6431324 science optional psi4_1.2.1-1_ppc64el.deb