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Hash: SHA256
Format: 1.8
Date: Sun, 21 Jul 2019 09:54:10 -0300
Source: psi4
Binary: psi4 psi4-data
Architecture: source
Version: 1:1.3.2-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
psi4 - Quantum Chemical Program Suite
psi4-data - Quantum Chemical Program Suite (data files)
Changes:
psi4 (1:1.3.2-1) 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.
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Files:
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b008aacf61380fe8fb07f05ca91b6b55 12940 science optional psi4_1.3.2-1.debian.tar.xz
24ec444363762766cf7d095ad22d1249 9639 science optional psi4_1.3.2-1_source.buildinfo
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