ports/125490: [NEW PORT]devel/py-cclib:Parsers And Algorithms For Computational Chemistry
Wen heping
wenheping at gmail.com
Fri Jul 11 00:30:13 UTC 2008
>Number: 125490
>Category: ports
>Synopsis: [NEW PORT]devel/py-cclib:Parsers And Algorithms For Computational Chemistry
>Confidential: no
>Severity: non-critical
>Priority: low
>Responsible: freebsd-ports-bugs
>State: open
>Quarter:
>Keywords:
>Date-Required:
>Class: change-request
>Submitter-Id: current-users
>Arrival-Date: Fri Jul 11 00:30:12 UTC 2008
>Closed-Date:
>Last-Modified:
>Originator: Wen heping
>Release: FreeBSD 7.0 release
>Organization:
ChangAn Middle School
>Environment:
FreeBSD tinderbox.wenjing.com 7.0-RELEASE FreeBSD 7.0-RELEASE #0: Sun Feb 24 19:59:52 UTC 2008 root at logan.cse.buffalo.edu:/usr/obj/usr/src/sys/GENERIC i386
>Description:
Py-cclib is an open source library, written
in Python, for parsing and interpreting the
results of computational chemistry packages.
The current version, cclib 0.9, parses output
files from ADF, GAMESS (US), GAMESS-UK, Gaussian,
Jaguar, Molpro, ORCA and PC GAMESS.
WWW: http://cclib.sourceforge.net/
>How-To-Repeat:
>Fix:
Patch attached with submission follows:
# This is a shell archive. Save it in a file, remove anything before
# this line, and then unpack it by entering "sh file". Note, it may
# create directories; files and directories will be owned by you and
# have default permissions.
#
# This archive contains:
#
# py-cclib
# py-cclib/pkg-plist
# py-cclib/pkg-descr
# py-cclib/distinfo
# py-cclib/Makefile
# py-cclib/files
# py-cclib/files/patch-setup.py
#
echo c - py-cclib
mkdir -p py-cclib > /dev/null 2>&1
echo x - py-cclib/pkg-plist
sed 's/^X//' >py-cclib/pkg-plist << 'END-of-py-cclib/pkg-plist'
Xbin/ccget
Xbin/cda
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X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_ir.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_ir.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_raman.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_raman.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_sp.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/metadata.txt
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in
X%%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/CO_TD_delta.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/CO_TD_delta.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/C_bigbasis.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/C_bigbasis.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_gopt.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_gopt.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_ir.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_ir.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_raman.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_raman.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp_basis.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_sp_basis_b.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_td.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_td.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_un_sp.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_un_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/dvb_un_sp_b.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/metadata.txt
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/Mo4OCl4-sp.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/Mo4OCl4-sp.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccd.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccd.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccsd(t).com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccsd(t).log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccsd.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_ccsd.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_cis.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_cis.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_cisd.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_cisd.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp2.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp2.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp3.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp3.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp4.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp4.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp4sdq.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp4sdq.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp5.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03/water_mp5.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_gopt.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_gopt.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_gopt_b.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_gopt_b.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_ir.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_ir.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_sp.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_sp_b.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_sp_b.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_un_sp.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/dvb_un_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/water_cis.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/water_cis.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/water_lmp2.in
X%%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0/water_lmp2.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/C_bigbasis.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/C_bigbasis.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_gopt.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_gopt.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_gopt.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_ir.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_ir.log
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_ir.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_sphf.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_sphf.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_sphf_un.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_sphf_un.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_spks.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/dvb_spks.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccd.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccd.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccsd(t).com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccsd(t).out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccsd.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_ccsd.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp2.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp2.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp3.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp3.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp4.com
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/h2o_mp4.out
X%%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006/metadata.txt
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_gopt.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_gopt.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_ir.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_ir.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_raman.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_raman.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_sp.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_td.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_td.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_un_sp.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/dvb_un_sp.out
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/water_mp2.inp
X%%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6/water_mp2.out
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/parser
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/progress
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/method
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/bridge
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/test
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/ADF/basicADF2007.01
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/ADF
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/GAMESS/basicGAMESS-US
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/GAMESS/basicPCGAMESS
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/GAMESS
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK/basicGAMESS-UK
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/GAMESS-UK
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Gaussian/basicGaussian03
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Gaussian
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Jaguar/basicJaguar7.0
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Jaguar
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Molpro/basicMolpro2006
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/Molpro
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/ORCA/basicORCA2.6
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data/ORCA
X at dirrm %%PYTHON_SITELIBDIR%%/cclib/data
X at dirrm %%PYTHON_SITELIBDIR%%/cclib
END-of-py-cclib/pkg-plist
echo x - py-cclib/pkg-descr
sed 's/^X//' >py-cclib/pkg-descr << 'END-of-py-cclib/pkg-descr'
XPy-cclib is an open source library, written
Xin Python, for parsing and interpreting the
Xresults of computational chemistry packages.
XThe current version, cclib 0.9, parses output
Xfiles from ADF, GAMESS (US), GAMESS-UK, Gaussian,
XJaguar, Molpro, ORCA and PC GAMESS.
X
XWWW: http://cclib.sourceforge.net/
END-of-py-cclib/pkg-descr
echo x - py-cclib/distinfo
sed 's/^X//' >py-cclib/distinfo << 'END-of-py-cclib/distinfo'
XMD5 (cclib-0.9.tar.gz) = 436187c0f388285cb0a7f7b83fab827d
XSHA256 (cclib-0.9.tar.gz) = 2ed8f8b0c5dd76d663e906bca07518f113edd7bf3f684259af64acf70da11866
XSIZE (cclib-0.9.tar.gz) = 4887705
END-of-py-cclib/distinfo
echo x - py-cclib/Makefile
sed 's/^X//' >py-cclib/Makefile << 'END-of-py-cclib/Makefile'
X# New ports collection makefile for: py-cclib
X# Date created: 09 July 2008
X# Whom: Wen Heping <wenheping at gmail.com>
X#
X# $FreeBSD$
X#
X
XPORTNAME= cclib
XPORTVERSION= 0.9
XCATEGORIES= devel python
XMASTER_SITES= SF
XPKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
X
XMAINTAINER= wenheping at gmail.com
XCOMMENT= Parsers And Algorithms For Computational Chemistry
X
XUSE_PYTHON= yes
XUSE_PYDISTUTILS= yes
X
X.include <bsd.port.mk>
END-of-py-cclib/Makefile
echo c - py-cclib/files
mkdir -p py-cclib/files > /dev/null 2>&1
echo x - py-cclib/files/patch-setup.py
sed 's/^X//' >py-cclib/files/patch-setup.py << 'END-of-py-cclib/files/patch-setup.py'
X--- setup.py.orig 2008-07-10 04:15:26.000000000 +0800
X+++ setup.py 2008-07-10 04:15:53.000000000 +0800
X@@ -45,8 +45,8 @@
X test_prefix = cclib_prefix + '/test'
X data_prefix = cclib_prefix + '/data'
X cclib_datafiles = [ (cclib_prefix, ['ANNOUNCE', 'CHANGELOG', 'INSTALL', 'LICENSE', 'README', 'THANKS']),
X- (test_prefix, ['test/testdata']),
X- (data_prefix, ['data/regressionfiles.txt', 'data/wget.sh'])]
X+ (test_prefix, ['test/testdata'])]
X+# (data_prefix, ['data/regressionfiles.txt', 'data/wget.sh'])]
X for program in programs:
X data_dirs = os.listdir('data/%s' %program)
X for data_dir in data_dirs:
END-of-py-cclib/files/patch-setup.py
exit
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>Audit-Trail:
>Unformatted:
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