[Debichem-devel] psi4_1.2.1-1_source.changes ACCEPTED into unstable

[Debian FTP Masters]

Accepted:

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Format: 1.8
Date: Fri, 04 Jan 2019 10:44:11 +0100
Source: psi4
Binary: psi4 psi4-data
Architecture: source
Version: 1:1.2.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel at lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck at 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:
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 a06154a7e993199030123b0ffe70633dbc4fcd97 41399139 psi4_1.2.1.orig.tar.gz
 ac9dc3c39f3afab34593d666791f1d360b772172 12108 psi4_1.2.1-1.debian.tar.xz
 faba71e82ea1de4aab09890df9cfb854954d536e 9862 psi4_1.2.1-1_source.buildinfo
Checksums-Sha256:
 f6e1db690b2aff8504b5924dc0c86a24438d04906f5aa55fea0ebdd2d9da7de9 2399 psi4_1.2.1-1.dsc
 fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020 41399139 psi4_1.2.1.orig.tar.gz
 9419b74926fee7e7e2c2fa58e6a8f324b21a75a9f5c95dafa503b7d32f555c64 12108 psi4_1.2.1-1.debian.tar.xz
 b37b82f98dfcfbfd39f7280a61ba70edf39848397811a8e877bf26591cb14ccd 9862 psi4_1.2.1-1_source.buildinfo
Files:
 0c26069b57ac864a4eea23999bec47c1 2399 science optional psi4_1.2.1-1.dsc
 9a5325aee534c23099a5ef3088747a21 41399139 science optional psi4_1.2.1.orig.tar.gz
 9373b8848043f44f12d1daca1c994be5 12108 science optional psi4_1.2.1-1.debian.tar.xz
 4172b375f650d98247f79ff5fffb8c66 9862 science optional psi4_1.2.1-1_source.buildinfo

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