debian/0000755000000000000000000000000012232703154007165 5ustar debian/rules0000755000000000000000000000122212221601347010241 0ustar #!/usr/bin/make -f # -*- makefile -*- #export CC ?= mpicc #export CXX ?= mpic++ export CPPFLAGS ?= $(shell dpkg-buildflags --get CPPFLAGS) export CFLAGS ?= $(shell dpkg-buildflags --get CFLAGS) -fopenmp export CXXFLAGS ?= $(shell dpkg-buildflags --get CXXFLAGS) -fopenmp export LDFLAGS ?= -fopenmp $(shell dpkg-buildflags --get LDFLAGS) -Wl,--as-needed %: dh $@ --with autotools_dev --parallel ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: -dh_auto_test endif override_dh_auto_install: dh_auto_install $(RM) $(CURDIR)/debian/ergo/usr/bin/test override_dh_installchangelogs: dh_installchangelogs ergo_release_notes_*.txt debian/source/0000755000000000000000000000000012112455167010472 5ustar debian/source/format0000644000000000000000000000001412112401111011654 0ustar 3.0 (quilt) debian/watch0000644000000000000000000000050112137272000010205 0ustar # Compulsory line, this is a version 3 file version=3 opts=\ downloadurlmangle=s/download_version_([\d_]+)\.php/tarfiles\/ergo-$1.tar.gz/;s/_/./g,\ filenamemangle=s/.*?download_version_([\d_]+)\.php/ergo-$1.tar.gz/;s/_/./g,\ versionmangle=s/_/./g,\ http://ergoscf.org/source.php source\/download_version_([\d\_]*)\.php debian/control0000644000000000000000000000340212221601347010566 0ustar Source: ergo Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: autotools-dev (>> 20100122.1~), bc, debhelper (>= 7.0.50~), libatlas-base-dev, libblas-dev, liblapack-dev Standards-Version: 3.9.4 Homepage: http://ergoscf.org/ Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/ergo/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/ergo/ Package: ergo Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Description: Quantum chemistry program for large-scale calculations ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets. . It can compute single-point energies for the following methods: * Restricted and unrestricted Hartree-Fock (HF) theory * Restricted and unrestricted Kohn-Sham density functional theory (DFT) * Full Configuration-Interaction (FCI) . The following Exchange-Correlational (XC) density functionals are included: * Local Density Approximation (LDA) * Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE * Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP . Further features include: * Linear response calculations (polarizabilities and excitation energies) for restricted reference densities * External electric fields * Electron dynamics via Time-Dependent Hartree-Fock (TDHF) debian/upstream0000644000000000000000000000074612112406317010755 0ustar Name: ErgoSCF Homepage: http://ergoscf.org Bug-Database: http://ergoscf.org/trac/ergo/report/1 Reference: - Author: Elias Rudberg and Emanuel H. Rubensson and Pawel Salek Title: "Kohn-Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage" Journal: J. Chem. Theory Comput. Year: 2011 Volume: 7 Number: 2 Pages: 340-350 DOI: 10.1021/ct100611z URL: http://pubs.acs.org/doi/abs/10.1021/ct100611z debian/patches/0000755000000000000000000000000012232702574010621 5ustar debian/patches/integrals_hermite_mips.patch0000644000000000000000000000063512232702532016375 0ustar Author: Jurica Stanojkovic Description: On mips/mipsel, R3000 is a defined identifier, so undefine it --- ergo-3.3.1.orig/source/integrals/integrals_hermite.cc +++ ergo-3.3.1/source/integrals/integrals_hermite.cc @@ -30,6 +30,9 @@ #include #include +#ifdef R3000 + #undef R3000 +#endif int get_related_integrals_hermite(const IntegralInfo & integralInfo, debian/patches/basis_skip_makefiles.patch0000644000000000000000000000075712221601347016014 0ustar Author: Michael Banck Description: Skip the Makefile* files on install. --- a/basis/Makefile.am +++ b/basis/Makefile.am @@ -80,9 +80,6 @@ Huz-IV \ Huz-IVsu4 \ japrtano \ -Makefile \ -Makefile.am \ -Makefile.in \ McLean-Chandler-VTZ \ MIDI \ NASA-Ames-ANO \ --- a/basis/Makefile.in +++ b/basis/Makefile.in @@ -316,9 +316,6 @@ Huz-IV \ Huz-IVsu4 \ japrtano \ -Makefile \ -Makefile.am \ -Makefile.in \ McLean-Chandler-VTZ \ MIDI \ NASA-Ames-ANO \ debian/patches/series0000644000000000000000000000007012232702367012033 0ustar basis_skip_makefiles.patch integrals_hermite_mips.patch debian/changelog0000644000000000000000000000177212232702772011053 0ustar ergo (3.3.1-2) unstable; urgency=low * debian/patches/integrals_hermite_mips.patch: New patch, fixes a FTBFS error on mips/mipsel by undefining the R3000 identifier which is already defined on those architectures, by Jurica Stanojkovic. -- Michael Banck Sat, 26 Oct 2013 11:05:49 +0200 ergo (3.3.1-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/control (Standards-Version): Bumped to 3.9.4. (Build-Depends): Added version for autotools-dev addon. (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. * debian/docs: Dropped. * debian/rules: Call autotools_dev addon and enable parallel building. Enable hardening and install release notes as upstream changelog. Enable -fopenmp. Drop the test utility. -- Michael Banck Sun, 29 Sep 2013 17:18:55 +0200 ergo (3.2.1-1) unstable; urgency=low * Initial release (Closes: #701932). -- Michael Banck Sun, 28 Apr 2013 23:50:49 +0200 debian/compat0000644000000000000000000000000212112401111010344 0ustar 7 debian/copyright0000644000000000000000000000237012112413710011113 0ustar This work was packaged for Debian by: Michael Banck on Sun, 24 Feb 2013 13:06:30 +0100 It was downloaded from: http://ergoscf.org/source.php Upstream Authors: Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek Copyright: Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. License: This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . On Debian systems, the complete text of the GNU General Public License version 3 can be found in "/usr/share/common-licenses/GPL-3". The Debian packaging is: Copyright (C) 2013 Michael Banck and is licensed under the GPL version 3, see above.