debian/0000775000000000000000000000000012262135144007170 5ustar debian/rules0000775000000000000000000000122112262135072010244 0ustar #!/usr/bin/make -f #export DH_VERBOSE=1 CPPFLAGS ?= $(shell dpkg-buildflags --get CPPFLAGS) CFLAGS ?= $(shell dpkg-buildflags --get CFLAGS) -fPIC FFLAGS ?= $(shell dpkg-buildflags --get FFLAGS) -fPIC LDFLAGS ?= $(shell dpkg-buildflags --get LDFLAGS) -Wl,--as-needed -Wl,-z,defs ifeq (ia64,$(DEB_HOST_ARCH)) FFLAGS = -ffunction-sections CFLAGS = -ffunction-sections endif %: dh $@ --with autoreconf --parallel override_dh_auto_configure: dh_auto_configure -- F77="gfortran" override_dh_install: dh_install --list-missing sed -i -e 's/^\.\/fortran\/mopac7/\/usr\/lib\/mopac7\/mopac7/g' \ $(CURDIR)/debian/mopac7-bin/usr/bin/run_mopac7 debian/watch0000664000000000000000000000016310676170454010233 0ustar # See uscan(1) for format version=3 http://bioinformatics.org/ghemical/download/current/mopac7-([\d\.]+)\.tar\.gz debian/libmopac7-dev.install0000664000000000000000000000010111150076031013173 0ustar usr/include/* usr/lib/lib*.a usr/lib/lib*.so usr/lib/pkgconfig/* debian/changelog0000664000000000000000000002221012262135136011040 0ustar mopac7 (1.15-6ubuntu1) trusty; urgency=medium * Use dh-autoreconf instead of autotools-dev to also fix FTBFS on ppc64el by getting new libtool macros (still updates config.{sub,guess}). -- Logan Rosen Sat, 04 Jan 2014 20:49:59 -0500 mopac7 (1.15-6) unstable; urgency=low [ Daniel Leidert ] * debian/control (Uploaders): Removed myself. (Standards-Version): Bumped to 3.9.4. (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (Build-Depends): Added autotools-dev. (DM-Upload-Allowed): Dropped. * debian/rules: Call autotools_dev addon (closes: #727464). Enabled parallel build mode and hardening. [ Andreas Tille ] * debian/upstream: - split initials in author name to prevent warning of bibcheck "adjacent dotted initials perhaps need a space" - add eprint -- Debichem Team Thu, 24 Oct 2013 23:07:49 +0200 mopac7 (1.15-5) unstable; urgency=low * debian/compat: Bumped dh compat level to 7. * debian/control (Standards-Version): Bumped to 3.9.3. (Build-Depends): Increased dh version. Dropped cdbs and dpatch. (Vcs-Browser): Fixed. * debian/rules: Debhelper 7 rewrite. * debian/upstream: Added. * debian/patches/04_limit_atoms.dpatch: Renamed to debian/patches/limit_atoms.patch. * debian/patches/00list: Renamed to debian/patches/series and adjusted. * debian/source/format: Added for quilt-based format 3.0 (closes: #664304). -- Daniel Leidert (dale) Wed, 02 May 2012 23:54:09 +0200 mopac7 (1.15-4) unstable; urgency=low * debian/rules (Build-Depends): Added dpatch. * debian/patches/04_limit_atoms.dpatch: New patch, reduces the maximum number of atoms to work around a build failure on ia64. * debian/rules: Include /usr/share/cdbs/1/rules/dpatch.mk. -- Michael Banck Wed, 17 Feb 2010 15:06:46 +0100 mopac7 (1.15-3) unstable; urgency=low * debian/rules (CFLAGS, FFLAGS): Don't use -ffunction-sections with -g on ia64 and fix the regression introduced with my last upload. -- Daniel Leidert (dale) Wed, 17 Feb 2010 00:28:46 +0100 mopac7 (1.15-2) unstable; urgency=low * debian/control (Standards-Version): Bumped to 3.8.4. * debian/rules (CFLAGS, FFLAGS): Use -g0 on mips and mipsel architecture (closes: #517707). Thanks to Thorsten Glaser. -- Daniel Leidert (dale) Tue, 16 Feb 2010 23:31:05 +0100 mopac7 (1.15-1) unstable; urgency=low * New upstream release. * debian/rules: Use -fPIC. Replace the --list-missing switch for dh_install with the list-missing rule. -- Daniel Leidert (dale) Tue, 24 Nov 2009 03:30:20 +0100 mopac7 (1.14-5) unstable; urgency=low * debian/control (Standards-Version): Bumped to 3.8.3. (Vcs-Svn): Fixed vcs-field-uses-not-recommended-uri-format. * debian/rules (binary-fixup/mopac7-bin): Fix sed rule to fix path in binary (LP: #462205, closes: #552799). -- Daniel Leidert (dale) Sun, 01 Nov 2009 14:37:32 +0100 mopac7 (1.14-4) unstable; urgency=low * debian/rules (CFLAGS, FFLAGS): Don't use optimization on ia64. Also don't use -g with -ffunction-sections accordingly to the manual page. Another try to fix the FTBFS on ia64 (#346351, #394172). -- Daniel Leidert (dale) Wed, 11 Mar 2009 20:13:08 +0100 mopac7 (1.14-3) unstable; urgency=low * debian/rules (FFLAGS): Add -ffunction-sections for the ia64 architecture to fix an FTBFS (#346351, #394172). -- Daniel Leidert (dale) Tue, 10 Mar 2009 22:32:54 +0100 mopac7 (1.14-2) unstable; urgency=low * Rebuild for unstable. * debian/control (Vcs-Svn): Set back to unstable location. -- Daniel Leidert (dale) Sat, 21 Feb 2009 23:22:37 +0100 mopac7 (1.14-1) experimental; urgency=low * New upstream release 1.14. - This now builds from the FORTRAN sources directly, so we don't need f2c/g2c anymore. * debian/control (Uploaders): Removed LI Daobing. Thanks for your work! (Build-Depends): Removed dpatch and libf2c2-dev. (Standards-Version): Bumped to 3.8.0. (Vcs-Svn): Set to experimental location. (Depends): Added ${misc:Depends} and removed libf2c2-dev. (Description): Fixed duplicate-short-description. Improved wording a bit. (Section): Fixed binary-control-field-duplicates-source. * debian/copyright: Updated. * debian/mopac7-bin.install: Adjusted for --sourcedir=debian/tmp. * debian/libmopac7-1gf: Ditto. * debian/libmopac7-dev.install: Ditto. Removed .la files. * debian/run_mopac7.1: Small GROFF source improvements. * debian/rules: Commented dpatch rules. Set FFLAGS. Call dh_install with --sourcedir=debian/tmp and list missing files. (binary-fixup/mopac7-bin): Adjusted. * debian/patches/01_undefined_symbol_in_so.dpatch: Removed (applied upstream). * debian/patches/03_fix_FORTRAN_source.dpatch: Ditto. * debian/patches/: Removed. No patches to apply ATM. -- Daniel Leidert (dale) Sat, 31 Jan 2009 16:24:21 +0100 mopac7 (1.13-2) unstable; urgency=low * debian/compat: Raised to level 5. * debian/control: Added DM-Upload-Allowed for DM status. (Build-Depends): Raised debhelper to v5. (Build-Depends, Depends): gfortran transition (closes: #465723). (Standards-Version): Updated to latest 3.7.3 (no other changes). (Package, Depends, Conflicts, Replaces): libmopac7-1gf transition. * debian/copyright: Minor (cosmetic) fixup. * debian/docs_: Removed. * libmopac7-1.install: Renamed to libmopac7-1gf.install for transition. * debian/rules: Fix the path in run_mopac7 by sed in the binary-fixup target. gfortran transition. (CFLAGS): Added -lgfortran. * debian/run_mopac7.1: Man-page update. * debian/patches/01_undefined_symbol_in_so.dpatch: Adjusted for libg2c0-dev to libf2c2-dev change. * debian/patches/02_mopac7_path.dpatch: Removed (simply use sed in debian/rules). * debian/patches/03_fix_FORTRAN_source.dpatch: Added. - esp.f, symtrz.f: Fix programming issues (see #465723). * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Sun, 09 Mar 2008 19:21:51 +0100 mopac7 (1.13-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/control: Turned XS-Vcs-* fields into Vcs-* (dpkg 1.14.6). (Vcs-Svn): Fixed my own c&p mistake. * debian/watch: Fixed. [ Michael Banck ] * debian/control (Maintainer): Set to Debichem Team. * debian/patches/01_undefined_symbol_in_so.dpatch: Updated. * Bump soname to libmopac7.so.1: + debian/control (libmopac7-0): Renamed to ... + debian/control (libmopac7-1): ... this. + debian/libmopac7-0.install: Renamed to ... + debian/libmopac7-1.install: ... this. -- Michael Banck Sun, 07 Oct 2007 23:05:31 +0200 mopac7 (1.11-6) unstable; urgency=low [ Daniel Leidert ] * debian/control: Homepage field transition. Added XS-Vcs-* fields. (Uploaders): Added myself. * debian/copyright: Fixed download location. * debian/watch: Added. [ LI Daobing ] * debian/control: depends on dpatch, add me to uploader, bump standards version to 3.7.2, libmopac7-dev depends on libg2c0-dev, add section for source, add mopac7-bin package, replace Source-Version with binary:Version * debian/rules: support dpatch, set LDFLAGS to "-Wl,-z,defs" * debian/patches/00list: added * debian/patches/01_undefined_symbol_in_so.dpatch: fix unresolved symbol in libmopac7.so.0 * debian/patches/02_mopac7_path.dpatch: fix path for mopac7 * debian/mopac7-bin.install: added * debian/mopac7-bin.manpages: added * debian/run_mopac7.1: added -- Daniel Leidert (dale) Mon, 24 Sep 2007 14:45:57 +0200 mopac7 (1.11-5) unstable; urgency=low * debian/rules: Reintroduce ia64-specific CFLAGS "-g -Wall -ffunction-sections" from 1.11-3/revision 74; closes: #394172. -- Michael Banck Sun, 5 Nov 2006 18:40:50 +0100 mopac7 (1.11-4) unstable; urgency=low * debian/rules (CC): Removed, mopac-1.11 builds with the standard compiler again. * debian/rules: Removed ia64 specific CFLAGS again. * debian/control (Build-Depends): Removed gcc-3.4. * debian/control (Build-Depends): Added f2c. -- Michael Banck Fri, 19 May 2006 19:09:15 -0500 mopac7 (1.11-3) unstable; urgency=low * debian/rules: Force CFLAGS to `-g -Wall -ffunction-sections' on ia64; closes: #346351. -- Michael Banck Wed, 10 May 2006 19:41:10 +0200 mopac7 (1.11-2) unstable; urgency=low * debian/rules: Add -ffunction-sections to CFLAGS on ia64, thanks to LaMont Jones; closes: #346351. -- Michael Banck Wed, 10 May 2006 15:17:13 +0200 mopac7 (1.11-1) unstable; urgency=low * New upstream release. -- Michael Banck Sun, 30 Apr 2006 16:22:43 +0200 mopac7 (1.10-1) unstable; urgency=low * New upstream release. -- Michael Banck Wed, 16 Nov 2005 00:38:16 +0100 mopac7 (1.00-1) unstable; urgency=low * Initial Release. -- Michael Banck Fri, 1 Jul 2005 21:38:37 +0200 debian/upstream0000664000000000000000000000057511752421667010775 0ustar Name: GaussSum Reference: - Author: James J. P. Stewart Title: "MOPAC: A semiempirical molecular orbital program" Journal: J. Comput.-Aided Mol. Design Year: 1990 Volume: 4 Number: 1 Pages: 1-103 URL: http://www.springerlink.com/content/p11150521612jm27/ eprint: http://www.springerlink.com/content/p11150521612jm27/fulltext.pdf DOI: 10.1007/BF00128336 debian/compat0000664000000000000000000000000211341065417010370 0ustar 7 debian/mopac7-bin.manpages0000664000000000000000000000002410635672544012651 0ustar debian/run_mopac7.1 debian/run_mopac7.10000664000000000000000000000224111150076031011315 0ustar .TH "RUN_MOPAC" "1" "2007-06-19" "" "MOPAC7" .SH NAME run_mopac7 \- invoke mopac7 program .SH SYNOPSIS .B run_mopac7 .I name .SH DESCRIPTION .PP MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1 and PM3. .PP .B run_mopac7 will read input from \fIname.dat\fP and write output to \fIname.out\fP, also write restart file to \fIname.res\fP, density matrix to \fIname.den\fP, logfile to \fIname.log\fP and archive/summary file to \fIname.arc\fP. .SH SEE ALSO .BR mpqc (1) .SH AUTHOR .PP MOPAC7 originally is a work of James J. P. Stewart and co-workers. The MOPAC7 package used as a base for this work was obtained from \fI\%http://www.bioinformatics.org/ghemical/download/current/\fR Older versions can be obtained from \fI\%http://downloads.sourceforge.net/mopac7/\fR \fI\%ftp://esca.atomki.hu/mopac7/LINUX/\fR Changes made by \fBTommi Hassinen\fP, University of Kuopio, Finland, April 2001. email <\&thassine@messi\.uku\.fi\&>. .PP This manual page was written by \fBLI Daobing\fP <\&lidaobing@gmail.com\&>, for the Debian project (but may be used by others). debian/copyright0000664000000000000000000000265311150076031011123 0ustar This package was debianized by Michael Banck on Fri, 1 Jul 2005 21:38:37 +0200. It was downloaded from: http://bioinformatics.org/ghemical/download/ http://www.uku.fi/~thassine/projects/download/ http://downloads.sourceforge.net/mopac7/ (older version(s)) ftp://esca.atomki.hu/mopac7/LINUX/ (much older version(s)) Authors: MOPAC7 originally is a work of James J. P. Stewart and co-workers. Changes made by Tommi Hassinen, University of Kuopio, Finland, April 2001. email . See the README file for a detailed breakdown of the changes. Copyright and License: Public Domain Notice of Public Domain nature of MOPAC 'This computer program is a work of the United States Government and as such is not subject to protection by copyright (17 U.S.C. # 105.) Any person who fraudulently places a copyright notice or does any other act contrary to the provisions of 17 U.S. Code 506(c) shall be subject to the penalties provided therein. This notice shall not be altered or removed from this software and is to be on all reproductions.' Changes made to MOPAC7 code in this work may be used/distributed under the same rules as the original MOPAC7 package; this work is in Public Domain. For the build system: Copyright (C) 2003- Tommi Hassinen, Jean Brefort, Michael Banck, Daniel Leidert. debian/source/0000775000000000000000000000000012232306154010466 5ustar debian/source/format0000664000000000000000000000001411750326353011703 0ustar 3.0 (quilt) debian/libmopac7-1gf.install0000664000000000000000000000002211150076031013074 0ustar usr/lib/lib*.so.* debian/mopac7-bin.install0000664000000000000000000000011711150076031012505 0ustar ../../fortran/.libs/mopac7 usr/lib/mopac7/ ../../run_mopac7 usr/bin/ debian/control0000664000000000000000000000332012262135141010566 0ustar Source: mopac7 Priority: optional Section: science Maintainer: Ubuntu Developers XSBC-Original-Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: dh-autoreconf, debhelper (>= 7.0.50~), gfortran Standards-Version: 3.9.4 Homepage: http://sourceforge.net/projects/mopac7 Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/mopac7/ Vcs-Svn: svn://anonscm.debian.org//debichem/unstable/mopac7/ Package: libmopac7-dev Section: libdevel Architecture: any Depends: libmopac7-1gf (= ${binary:Version}), ${misc:Depends} Description: Semi-empirical Quantum Chemistry Library (development files) MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1 and PM3. . This package contains the MOPAC7 code folded into a static library and the headers. Package: libmopac7-1gf Section: libs Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Conflicts: libmopac7-1 Replaces: libmopac7-1 Description: Semi-empirical Quantum Chemistry Library (library) MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1 and PM3. . This package contains the MOPAC7 code folded into a dynamic library. Package: mopac7-bin Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Description: Semi-empirical Quantum Chemistry Library (binaries) MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1 and PM3. . This package contains the MOPAC7 binaries. debian/patches/0000775000000000000000000000000012232306154010615 5ustar debian/patches/limit_atoms.patch0000664000000000000000000000114211750326353014164 0ustar Author: Michael Banck Description: Reduce atom limit by a bit to fix static arrays on ia64. --- a/fortran/SIZES +++ b/fortran/SIZES @@ -10,7 +10,7 @@ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE * - PARAMETER (MAXHEV=60, MAXLIT=60) + PARAMETER (MAXHEV=50, MAXLIT=60) PARAMETER (MAXTIM=3600, MAXDMP=3600) PARAMETER (ISYBYL=0) * debian/patches/series0000664000000000000000000000002211750326353012033 0ustar limit_atoms.patch