[molpro-user] MolproView on Mac OSX

Andy May MayAJ1 at cardiff.ac.uk
Mon Aug 3 12:31:34 BST 2009


Please could you make a bug report about the molproView script,
attaching the modifications you have made as an attachment, so we can

Regarding the lack of XML end tags, according to your output the version
you are using has no patches applied (PL 0). Testing with all patches
applied, and even with the Mac binary version (PL 21), the XML close
tags are present. Could you try updating your build to see if this
solves the problem?

Many thanks,


jacek klos wrote:
> Dear Molpro at Mac users
> After installing MolproView on my iMac using Web Sharing I noticed  
> that all worked except of the Molecular Orbital
> viewer applet. It wasn't showing the molecule and also no orbitals.  
> The error that was generated by the Java jmol applet showed that it  
> wanted to load the cube file
> with the following filename generated in this line of code (in  
> molproView.xsl file):
> jmolApplet(jmolSize, "load <xsl:value-of select ="$sourcebase"/>/ 
> <xsl:value-of select="./molpro:field[last()]/@file"/>", id= "cube")
> The problem is that the whole path to the cube file with above load  
> command contained on top of the url the name of the xml file that was  
> loaded
> in the molproView.php.
> After changing the above line (608th line in molproView.xsl file) to:
> jmolApplet(jmolSize, "load <xsl:value-of select="./ 
> molpro:field[last()]/@file"/>", id= "cube");
> the Molecular Orbital applet loads geometry file successfully, but  
> still orbitals were not working.
> Orbitals were shown after removing "<xsl:value-of select  
> ="$sourcebase" in the lines 620-635.
> I won't attach corrected molproView.xsl file here, because I am not  
> sure if it is the issue only on Mac or
> on linux as well.
> The other issue I have  with molpro 2008.1 compiled on Intel Mac that  
> upon finishing calculations
> the resulting xml file is not properly finished, some closing tags are  
> missing:
>     <stm:metadata name="dc:title" content="Benzene"/>
>     <stm:metadata name="cmlm:insilico" content="Molpro">
>      <version major="2008" minor="1" patch_level="0" integer_bits="64"  
> parallelism="mpp">
>       2008.1
> and that's all in the end of the file, with no 'job' and 'molpro' and  
> other tags closed.
> Best regards
> Jacek
> ---------------------------------------
> Jacek Klos, Ph. D.
> Department of Chemistry and Biochemistry
> University of Maryland
> College Park, MD 20742 USA
> tel: 1-301-405-1822
> fax: 1-301-314-9121
> http://www.researcherid.com/rid/A-6457-2008
> ----------------------------------------
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