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Hash: SHA256
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@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 (1:1.2.1-1) 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:
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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
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