-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA256 Format: 1.8 Date: Fri, 29 Sep 2023 11:57:34 +0200 Source: nwchem Architecture: source Version: 7.2.0-1exp1 Distribution: experimental Urgency: medium Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org> Changed-By: Drew Parsons <dparsons@debian.org> Closes: 998401 Changes: nwchem (7.2.0-1exp1) experimental; urgency=medium . * New upstream release - applies debian patch fix_py310_6384013.diff - Build-Depends: bc * add Drew Parsons as uploader * convert debian/copyright to machine-readable format. Still licensed under the Educational Community License, Version 2.0 * maintain local copy of DFT-D3 source at debian/dftd3/dftd3.tgz (GPL licence). The nwchem build normally downloads dftd3 at build time, but internet access is forbidden at build-time by Debian policy, hence a local copy is needed. Used by NWPW (XC) i.e. src/nwpw/nwpwlib/nwpwxc Downloaded from https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/ DFT-D3 status documented in debian/README.source. * lintian fixes - drop -X-Python-Version and Build-Depends: autotools-dev from debian/control - use dpkg-architecture conditionally (?=) in debian/rules - fix GPL-3 entry in debian/copyright - update lintian overrides (nwchem-data) * drop Build-Depends: csh and convert debian/testsuite to bash. Some scripts in the source tarball still use csh, but not the ones used by the debian build (e.g. QA/runtests.mpi.unix) Thanks Edoardo Apra. Closes: #998401. * debian patch test_ch5n_nbo_Issue864.patch patches the ch5n_nbo test with DIRECT to enable the SCF energy to pass tolerance (otherwise the energy differs by 1e-5 Hartree). See upstream Issue #864. Checksums-Sha1: f3eb02114e7928fc3022511f06759cb72b56bb45 2600 nwchem_7.2.0-1exp1.dsc 85c9cd85a8e687cc02014c6f9f9060cdb404910b 210819912 nwchem_7.2.0.orig.tar.gz 3c2358033a1bba7b47fa520a951a1a25c4d390f4 557936 nwchem_7.2.0-1exp1.debian.tar.xz Checksums-Sha256: fae6e5421a3099575cd2f94fd3699507ec0533ba3fbb2e58e75eaeca38cf885c 2600 nwchem_7.2.0-1exp1.dsc 321c57a1994fd12546cb0d5f86c3bd8bd305d4420a9d7d416f3d765c428cdae4 210819912 nwchem_7.2.0.orig.tar.gz 9f55c7bf4a5b979ae93d7ac6ea45374ceebb95c0e62341921f21a7492b877997 557936 nwchem_7.2.0-1exp1.debian.tar.xz Files: 9601dae1ea635959e3316d739b1ed67d 2600 science optional nwchem_7.2.0-1exp1.dsc c9421766ebd5e5eab2e50a91164ed693 210819912 science optional nwchem_7.2.0.orig.tar.gz f0aa3e7170ac488fbbf33dc57cad3510 557936 science optional nwchem_7.2.0-1exp1.debian.tar.xz -----BEGIN PGP SIGNATURE----- iQIzBAEBCAAdFiEEI8mpPlhYGekSbQo2Vz7x5L1aAfoFAmUYtsYACgkQVz7x5L1a AfovjRAAvB79QU/QatBGOubCcIpjsgR7qVd3smkixIFIgC8RdgbjB6D9gzxk7Y5z 3s+93pp0P1Z6iCB9BZY5bLizhPXJBTDyFZmHhVBn0+/zI5elSrwL2mW2d0qSPeSZ +YVfg1Bxjyz/ieoJkHH4Ap0s+lPDzTu5rg7mJw6BjqA7WfemYYgJnjPDOTHB7X4L 52lIIEexE4xpTIP0U7RO4dZ9aHPBzsVppVaYMo63LCemEq3SPenytcHuq2/8xqhU Fkz1spG/es/Jblo8tV6/8bhPDgNTAqsCQklyq15iSfeuanzvm/1B4+R9jmLThJDu 8p+LaVvAlWUq6mtvgH6ifNBrrLteUzuoq42nw0oWUJQ1hRhlfz9SJhnKwkrr44H/ FIbX9bVqMJ3TUCQXgAB01la4Y07jAbJr0XqRfWfD06jNEmOfquM0dAZ785MY+0S+ zJ93BdNKGG2JctVxh7AT5eSrERXRTERnt7dfxC5jQxGyu9/GSjWUN7PhhXiA436r aQNc6ufG8BTUYqIzg9N2aWpnM1kfHenRUZYwR/YTt8hKM+vXyQuRmqj1eBBIwe/L 1kRLej/hNLNAbbBiaZTKCeLBIbywBd9jbBYytaPUi3lmmLgSb/aTck1SxvJ1esLa 29Go5kjVGwgW9GyR7M5nPYic/oKUSrvB5++VCHftfVllmQJQ7Aw= =IGHT -----END PGP SIGNATURE-----
