From: <bao...@us...> - 2006-04-15 09:25:22
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Revision: 72 Author: baoilleach Date: 2006-04-15 02:25:14 -0700 (Sat, 15 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=72&view=rev Log Message: ----------- Corrected energy units for moenergies Modified Paths: -------------- trunk/src/cclib/parser/jaguarparser.py Modified: trunk/src/cclib/parser/jaguarparser.py =================================================================== --- trunk/src/cclib/parser/jaguarparser.py 2006-04-15 09:12:20 UTC (rev 71) +++ trunk/src/cclib/parser/jaguarparser.py 2006-04-15 09:25:14 UTC (rev 72) @@ -113,7 +113,7 @@ while line.strip(): temp = line.strip().split() for i in range(0,len(temp),2): - self.moenergies[0].append(float(temp[i])) + self.moenergies[0].append(convertor(float(temp[i]),"hartree","eV")) self.mosyms[0].append(temp[i+1]) line = inputfile.next() self.moenergies = Numeric.array(self.moenergies,"f") This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |