-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Format: 1.8 Date: Fri, 01 May 2015 16:54:10 +0200 Source: cp2k Binary: cp2k cp2k-data Architecture: source amd64 all Version: 2.6.1-1 Distribution: unstable Urgency: medium Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org> Changed-By: Michael Banck <mbanck@debian.org> Description: cp2k - Ab Initio Molecular Dynamics cp2k-data - Ab Initio Molecular Dynamics (data files) Closes: 749558 Changes: cp2k (2.6.1-1) unstable; urgency=medium . * New upstream release, new features include: + Improved linear scaling routines + Self-consistent continuum solvation (SCCS) model + QM/MM for Density-Functional Tight Binding (DFTB) + Realtime-Propagation (RTP) and Ehrenfest Molecular Dynamics (EMD) with Hartree-Fock exchange + QUIP Manybody potential + Hirshfeld population analysis + Density-Matrix (DM) and Charge Constraint Projection based ADMM methods + K-points framework + Improved Random-Phase Approximation (RPA) frequency integration methods + Optimization of LRI basis sets * debian/patches/reset_cppflags_makdepf90.patch: Removed, no longer needed. * debian/patches/makefile_linking.patch: Likewise. * debian/patches/potentials_allectron.patch: Likewise. * debian/patches/libxc-2.1_support.patch: Likewise. * debian/patches/gth_potentials_update.patch: Likewise. * debian/patches/testsuite_output.patch: Refreshed. * debian/patches/makeflags.patch: Add __DATA_DIR define to $(DFLAGS). * debian/control (Build-Depends): Added python. * debian/cp2k-data.install: Install all data files from data/. * debian/cp2k.links: Fix symlink (Closes: #749558). * debian/upstream: Moved to debian/upstream/metadata. * debian/control (Build-Depends): Added libelpa-dev. * debian/patches/makeflags.patch: Enable ELPA support. * debian/rules (override_dh_auto_test): Added QS/regtest-gpw-6-4 regtest for ELPA. * debian/cp2k.install: Install cp2k_shell as well. * debian/cp2k.links: Add symlink for cp2k_shell. * debian/rules (override_dh_auto_test): Added QS/regtest-hirschfeld regtest for Hirshfeld charges and QMMM/DFTB/regtest for QM/MM DFTB. * debian/patches/data_files_standard_location.patch: Alternatively strip any path from provided files and look them up in the data directory directly. Checksums-Sha1: b68010af1694356f0382ac48f331e11607f1136a 2396 cp2k_2.6.1-1.dsc 0d04a629221fb0df146c862429207d70a1c0655c 25089988 cp2k_2.6.1.orig-testresults.tar.bz2 5661e15c015e4834c89813b5b3b091b47bb9e2ef 47778103 cp2k_2.6.1.orig.tar.bz2 2adcbb348d72475cafccae2d4d4f8d01baa56b7f 12032 cp2k_2.6.1-1.debian.tar.xz d2ade0173d16a4561e45464841d00a34f432b519 18128136 cp2k_2.6.1-1_amd64.deb 84ae7d7f0af2c5c0a1ac0c9ae26f57eb85167125 17560544 cp2k-data_2.6.1-1_all.deb Checksums-Sha256: e79cd310241bab2bd11ccbf0a8f25439b1c3ce32d1ef4c94646713bb54503cb1 2396 cp2k_2.6.1-1.dsc 3c3899cb47887c44ec9f02c9962638285adf9c2589232ba8215384d75377eab8 25089988 cp2k_2.6.1.orig-testresults.tar.bz2 26bef0718f84efb5197bb4d13211d2b7ad2103eced413dd2652d9b11a97868f5 47778103 cp2k_2.6.1.orig.tar.bz2 9fc4d1ef38c13c2ede4dc3ed4824bac1659941938ccdfcb912905319b7a52c7e 12032 cp2k_2.6.1-1.debian.tar.xz df6a5b83975d44a69588dc5d2e2e7d3125cbd959528a0a08653f4b8abfdccd17 18128136 cp2k_2.6.1-1_amd64.deb 4942ea185216b4b36edc212f1e5e55dc14c1db417a2a60e7f32b4a3e48822bf3 17560544 cp2k-data_2.6.1-1_all.deb Files: 6516799262168d835f2d7bdf9546d97f 2396 science optional cp2k_2.6.1-1.dsc ce0b7867fa036a8fff578c536501fa00 25089988 science optional cp2k_2.6.1.orig-testresults.tar.bz2 bbeb19e7d5f1e2d29b3efa966ce00c45 47778103 science optional cp2k_2.6.1.orig.tar.bz2 1e70133dfa85b94ab1f5b4db8157b19f 12032 science optional cp2k_2.6.1-1.debian.tar.xz def95680ee92201ef84236319b8e5ee8 18128136 science optional cp2k_2.6.1-1_amd64.deb 6d454a172a420dafe775d3fe44b011fb 17560544 science optional cp2k-data_2.6.1-1_all.deb -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJVQ5+aAAoJENxoaie0NIGwZfIP/3q6nPRxNX3bNj+V9ohBKtFm SOyYP1HMYUzz4AoEwg+mYI+ptUE5iEhVpX+YBf6PJX/OednKWs6N9d/3ZCFB1NYK M7z9zbJFUX/0hByZjgXkvfCsAmqgjIZ4/ldbrnZFeiTjf41stvqulmo1GkODrVnt H+hD6j1fiBbVrihmlLiiutWzwiavO81J5pEdx97+T18ONHedOrR98ifKRuPKwuhp SsUAct+0ajagvnelAsGR16lv11cAGLvmZLs05UuKTSxTXN4j6iRoFD9gAjrxHAIt 2ejRXcbmAmr8KS3PPA9Vac6BTXp5wZvWFM8R6LZIV0GDe0VZep23QKm3m9u70hMZ YWHJz7ysqC2FGd6IRlqWjmyqwaxv5DZBKcJhtVI/fqdYq1Q5qAYtf1Gbniz8/zOA hWgZrxqqGBFboFhbafCHnSseV6RpMzM8WaALhwO1W5Jhne6KXVb8mU9TGzdVbbPd QA5f54miV9nNQWsWDI5GHMEEBU7FDYPEGhCJGGUHf2JbopWyXsqhEcQ9mwf4HsuZ AZEyby6cI52Dtu5bX2BG4wQplQcPVdA5IRJsHgwq0IMGQn9E8tqjYao4TsawVotJ 82O1fuhIJP6s+uIkF75Gzc0Jl1c6qs9jo/WHckvLTTvx3vo0Y8WZlGVtQv8zP6tC dBzjLdZ4AR04t9UWpvhm =2reD -----END PGP SIGNATURE-----