Format: 1.8
Date: Fri, 04 Jan 2019 10:44:11 +0100
Source: psi4
Binary: psi4 psi4-data
Architecture: armhf
Version: 1:1.2.1-1
Distribution: disco-proposed
Urgency: medium
Maintainer: Launchpad Build Daemon <buildd@bos02-arm64-001.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:
 6b1e8745686c94689eab5c9237628bed154844ae 131018372 psi4-dbgsym_1.2.1-1_armhf.ddeb
 d12dd00123501e5540e2092dd74ed21845d105d1 12804 psi4_1.2.1-1_armhf.buildinfo
 9035eeb2867c532d63b16461067dfee2ef5d3e84 6165260 psi4_1.2.1-1_armhf.deb
Checksums-Sha256:
 27fc3c4515d9a631f152c740053bbf77c38396b5cba2f6820a4070f2cb9ea6c3 131018372 psi4-dbgsym_1.2.1-1_armhf.ddeb
 1361146e81fa340d9dcc2269b3a5f395a7e593163f62b266766650770dd1174c 12804 psi4_1.2.1-1_armhf.buildinfo
 f861c580fe648ba4748977a8e1e12f62b658fb7f4ef1178c76021a3decd13b89 6165260 psi4_1.2.1-1_armhf.deb
Files:
 3d1f155949acbd030c69c254f1b4d2bf 131018372 debug optional psi4-dbgsym_1.2.1-1_armhf.ddeb
 0df7f246bf07d5e4665e4a714e6b48d1 12804 science optional psi4_1.2.1-1_armhf.buildinfo
 f1161d29bb4e8384624da2933bcb601b 6165260 science optional psi4_1.2.1-1_armhf.deb