[cclib-svn] SF.net SVN: cclib: [153] trunk/src

[<bao...@us...>]

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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