debian/0000755000000000000000000000000012112415647007171 5ustar debian/cclib-cda.10000644000000000000000000000075112107542606011057 0ustar .TH "CCLIB-CDA" "1" "2011-07-17" "" "User commands" .SH NAME cclib-cda \- command-line interface for charge decomposition analysis with cclib .SH SYNOPSIS .B cclib-cda .RI [ files ] .SH DESCRIPTION The command cclib-cda a simple command-line interface to cclib that invokes the charge decomposition analysis (CDA) for a given log file. .SH AUTHOR This manpage was written by \fBKarol M. Langner\fR <\&karol.langner@gmail.com\&> for the Debian distribution (but may be used by others). debian/cclib.docs0000644000000000000000000000002712107542606011116 0ustar ANNOUNCE README THANKS debian/cclib.manpages0000644000000000000000000000004612107542606011762 0ustar debian/cclib-get.1 debian/cclib-cda.1 debian/cclib.install0000644000000000000000000000006412107542606011635 0ustar src/scripts/cda usr/bin src/scripts/ccget usr/bin debian/rules0000755000000000000000000000054112107542606010251 0ustar #!/usr/bin/make -f #export DH_VERBOSE=1 %: dh $@ --with=python2 --parallel override_dh_auto_install: dh_auto_install --destdir=debian/python-cclib/ override_dh_install: dh_install mv debian/cclib/usr/bin/ccget debian/cclib/usr/bin/cclib-get mv debian/cclib/usr/bin/cda debian/cclib/usr/bin/cclib-cda override_dh_python2: dh_python2 dh_numpy debian/control0000644000000000000000000000303612112415627010574 0ustar Source: cclib Section: science Priority: optional Maintainer: Debichem Team Uploaders: Karol M. Langner , Michael Banck Build-Depends: debhelper (>= 7.0.50~), python (>> 2.6.6-3~), python-numpy (>> 1:1.4.1-4~) X-Python-Version: >= 2.4 Standards-Version: 3.9.3 Homepage: http://cclib.sourceforge.net Vcs-Svn: svn://svn.debian.org/debichem/unstable/cclib/ Vcs-Browser: http://svn.debian.org/viewvc/debichem/unstable/cclib/ Package: cclib Architecture: all Depends: python-cclib (= ${source:Version}), ${misc:Depends}, ${python:Depends} Suggests: cclib-data Description: Parsers and algorithms for computational chemistry A Python library that provides parsers for computational chemistry log files. It also provides a platform to implement algorithms in a package-independent manner. . This package contains helper scripts for end users. . If you are looking for the unit tests and data files managed by cclib, they are distributed separately as in non-free package cclib-data. Package: python-cclib Architecture: all Section: python Provides: ${python:Provides} Depends: python-numpy, ${misc:Depends}, ${python:Depends} Recommends: cclib Description: Parsers and algorithms for computational chemistry (Python module) A Python library that provides parsers for computational chemistry log files. It also provides a platform to implement algorithms in a package-independent manner. . This package contains the Python module. debian/changelog0000644000000000000000000000240412112415647011043 0ustar cclib (1.1-1) unstable; urgency=low * New upstream release. [ Michael Banck ] * debian/patches/fix_setup.patch: Refreshed. * debian/control (Uploaders): Added myself. [ Daniel Leidert (dale) ] * debian/control: Added Provides field for python-cclib. Fixed binary-control-field-duplicates-source. (Build-Depends): Added python-numpy for dh_numpy and fixed python version. (Standards-Version): Bumped to 3.9.3. * debian/cclib.docs: Removed duplicate CHANGELOG also handled by dh_installchangelogs. * debian/cclib.install: Fixed brace-expansion-in-debhelper-config-file. * debian/get-orig-source.sh: Added for re-packaging. * debian/rules: Made shorter. Run dh_numpy. * debian/upstream: Added. * debian/watch: Fixed. -- Michael Banck Sun, 24 Feb 2013 14:54:36 +0100 cclib (1.0.1-2) unstable; urgency=low * debian/control: Use source:Version in package dependencies. * debian/control: Remove +ssh from Vcs-Svn (closes: #669254). * Use dh_python2 and fix helper-templates-in-copyright error. -- Karol M. Langner Thu, 19 Apr 2012 11:58:53 +0200 cclib (1.0.1-1) unstable; urgency=low * Initial release. -- Karol M. Langner Tue, 26 Jul 2011 14:53:32 +0100 debian/watch0000644000000000000000000000020612107542606010220 0ustar version=3 opts=dversionmangle=s/\+dfsg$// \ http://sf.net/cclib/cclib-([\d\.]+)\.tar\.gz \ debian /bin/sh debian/get-orig-source.sh debian/get-orig-source.sh0000755000000000000000000000137512107542606012551 0ustar #!/bin/sh set -ex UPSTREAM_VERSION=$2 ORIG_TARBALL=$3 REAL_TARBALL=`readlink -f ${ORIG_TARBALL}` WORKING_DIR=`dirname ${ORIG_TARBALL}` ORIG_TARBALL_DFSG=`echo ${ORIG_TARBALL} | sed -e "s/\(${UPSTREAM_VERSION}\)\(\.orig\)/\1+dfsg\2/g"` ORIG_TARBALL_DIR=`echo ${ORIG_TARBALL_DFSG} | sed -e "s/_\(${UPSTREAM_VERSION}\)/-\1/g" -e "s/\.tar\.gz//g"` ORIG_TARBALL_DIR_STRIP=`basename ${ORIG_TARBALL_DIR}` mkdir -p ${ORIG_TARBALL_DIR} tar --directory=${ORIG_TARBALL_DIR} --strip 1 -xzf ${REAL_TARBALL} || exit 1 rm -f ${ORIG_TARBALL} ${REAL_TARBALL} # remove stuff put into cclib-data rm -rf ${ORIG_TARBALL_DIR}/data ${ORIG_TARBALL_DIR}/test GZIP=-9 tar --remove-files --directory ${WORKING_DIR} -czf ${ORIG_TARBALL_DFSG} ${ORIG_TARBALL_DIR_STRIP} || exit 1 exit 0 debian/upstream0000644000000000000000000000116312107542606010755 0ustar Name: cclib Homepage: http://cclib.sourceforge.net Contact: cclib-users@lists.sourceforge.net Reference: - Author: Noel M. O'Boyle and Adam L. Tenderholt and Karol M. Langner Title: "cclib: A library for package-independent computational chemistry algorithms" Journal: J. Comp. Chem. Year: 2008 Volume: 29 Number: 5 Pages: 839-845 URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.20823/abstract eprint: http://onlinelibrary.wiley.com/doi/10.1002/jcc.20823/pdf DOI: 10.1002/jcc.20823 Repository: https://cclib.svn.sourceforge.net/svnroot/cclib/ Repository-Browse: http://cclib.svn.sourceforge.net debian/compat0000644000000000000000000000000212107542606010367 0ustar 7 debian/copyright0000644000000000000000000000304112107542606011122 0ustar This work was packaged for Debian by Karol M. Langner on Wed, 27 Jul 2011 15:20:00 +0100 and is maintained with the help of the debichem team . It was originally downloaded from http://cclib.sf.net. Upstream Authors: cclib development team, which includes N. M. O'Boyle, A. L. Tenderholt, K. M. Langner and others. Copyright: cclib (http://cclib.sf.net) is (c) 2006, the cclib development team License: GNU Lesser General Public License, version 2.1 This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. This library 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 Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA On Debian GNU/Linux systems, the complete text of the license can be found in "/usr/share/common-licenses/LGPL-2.1". The Debian packaging is: Copyright (C) 2011 Karol M. Langner and is licensed under the GPL version 3, see "/usr/share/common-licenses/GPL-3". debian/source/0000755000000000000000000000000012107542606010471 5ustar debian/source/format0000644000000000000000000000001412107542606011677 0ustar 3.0 (quilt) debian/cclib-get.10000644000000000000000000000146612107542606011113 0ustar .TH "CCLIB-GET" "1" "2011-07-17" "" "User commands" .SH NAME cclib-get \- a command-line interface to cclib .SH SYNOPSIS .B cclib-get .RI --help .B ccget .RI --list .RI [ files ] .B cclib-get .RI [ attributes ] .RI [ files ] .SH DESCRIPTION The command cclib-get is a simple command-line interface to cclib that allows you to quickly display the information extracted by cclib from a particular log file or log files. .SH OPTIONS These options are currently supported: .TP .B \-\-help Print some usage information, in which case no other options or arguments are parsed. .TP .B \-\-list List attributes that are present in a file, without actually extracting them. .SH AUTHOR This manpage was written by \fBKarol M. Langner\fR <\&karol.langner@gmail.com\&> for the Debian distribution (but may be used by others). debian/patches/0000755000000000000000000000000012107543320010612 5ustar debian/patches/fix_setup.patch0000644000000000000000000000400212107543320013635 0ustar Do not install cclib tests and data files together with the Python module. Index: cclib-1.1/setup.py =================================================================== --- cclib-1.1.orig/setup.py 2013-02-16 00:37:37.872696563 +0100 +++ cclib-1.1/setup.py 2013-02-16 00:37:50.876763903 +0100 @@ -51,24 +51,7 @@ # Setup the list of packages. cclib_packages = ['cclib', - 'cclib.parser', 'cclib.progress', 'cclib.method', 'cclib.bridge', - 'cclib.test'] - - # Setup the list of data files. - cclib_prefix = 'lib/python%i.%i/site-packages/cclib' %(sys.version_info[0], sys.version_info[1]) - test_prefix = cclib_prefix + '/test' - data_prefix = cclib_prefix + '/data' - cclib_datafiles = [ (cclib_prefix, ['ANNOUNCE', 'CHANGELOG', 'INSTALL', 'LICENSE', 'README', 'THANKS']), - (test_prefix, ['test/testdata']), - (data_prefix, ['data/regressionfiles.txt', 'data/wget.sh'])] - for program in programs: - data_dirs = os.listdir('data/%s' %program) - for data_dir in data_dirs: - if data_dir[:5] == 'basic': - dest = '%s/%s/%s' %(data_prefix, program, data_dir) - path = 'data/%s/%s' %(program, data_dir) - newfiles = ['%s/%s' %(path,fname) for fname in os.listdir(path) if fname[0] != '.'] - cclib_datafiles.append((dest, newfiles)) + 'cclib.parser', 'cclib.progress', 'cclib.method', 'cclib.bridge' ] setup( name = "cclib", @@ -83,10 +66,8 @@ long_description = "\n".join(doclines[2:]), classifiers = filter(None, classifiers.split("\n")), platforms = ["Any."], - scripts = ["src/scripts/ccget", "src/scripts/cda"], - package_dir = {'cclib':'src/cclib', 'cclib.test':'test'}, - packages = cclib_packages, - data_files = cclib_datafiles ) + package_dir = {'cclib':'src/cclib'}, + packages = cclib_packages ) if __name__ == '__main__': debian/patches/series0000644000000000000000000000002012107542606012025 0ustar fix_setup.patch