Revision: 153
Author: baoilleach
Date: 2006-05-23 05:23:19 -0700 (Tue, 23 May 2006)
ViewCVS: http://svn.sourceforge.net/cclib/?rev=153&view=rev
Log Message:
-----------
Added a script to demonstrate the capabilities of cclib...currently not installed by setup.py.
Added Paths:
-----------
trunk/src/scripts/
trunk/src/scripts/ccget.py
Added: trunk/src/scripts/ccget.py
===================================================================
--- trunk/src/scripts/ccget.py (rev 0)
+++ trunk/src/scripts/ccget.py 2006-05-23 12:23:19 UTC (rev 153)
@@ -0,0 +1,58 @@
+import sys
+import getopt
+import logging
+
+from cclib.parser import guesstype
+
+def moreusage():
+ """More detailed usage information"""
+ print """Usage: python ccget.py <attribute> [<attribute>] <compchemlogfile>
+where <attribute> is one of the available attributes parsed by cclib
+from <compchemlogfile>.
+For a list of attributes parsed from the file, type:
+ python ccget.py --list [or -l]"""
+
+def usage():
+ """Display usage information"""
+ print """Usage: python ccget.py <attribute> [<attribute>] <compchemlogfile>
+Try python ccget.py --help for more information"""
+
+
+def main():
+ try:
+ opts, args = getopt.getopt(sys.argv[1:], "hl", ["help","list"])
+ except getopt.GetoptError:
+ # print help information and exit:
+ usage()
+ sys.exit(2)
+ showattr = False
+ for o, a in opts:
+ if o in ("-h", "--help"):
+ moreusage()
+ sys.exit()
+ if o in ("-l", "--list"):
+ showattr = True
+ if (not showattr and len(args)<2) or (showattr and len(args)!=1): # Need at least one attribute and the filename
+ usage()
+ sys.exit()
+
+ log = guesstype(args[-1])
+ log.logger.setLevel(logging.ERROR)
+ log.parse()
+ if showattr:
+ print "cclib can parse the following attributes from %s:" % args[-1]
+ for x in ['aonames','aooveralps','atomcoords','atomnos',
+ 'etenergies','etoscs','etrotats','etsecs','etsyms',
+ 'fonames','fooverlaps','geotargets','geovalues',
+ 'homos','mocoeffs','moenergies','mosyms','natom','nbasis',
+ 'nmo','scfenergies','scftargets','scfvalues',
+ 'vibfreqs','vibirs','vibramans','vibsyms']:
+ if hasattr(log,x):
+ print " %s" % x
+ else:
+ for arg in args[:-1]:
+ print getattr(log,arg)
+ return log
+
+if __name__ == "__main__":
+ t = main()
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