[molpro-user] MolproView on Mac OSX

[jacek klos]

Dear Andy,
Yes, I will prepare a bug report about molproView.

Regarding the XML closing tags, the patchlevel was 36, I patched it now
to gain PL=44 and the problem with XML closing still persist.
<stm:metadata name="cmlm:insilico" content="Molpro">
     <version major="2008" minor="1" patch_level="0" integer_bits="64"  
parallelism="mpp">
      2008.1
The patch_level reported in the end of xml file is indicated as 0, but  
in the output it is
LABEL *   Benzene
  Darwin-9.7.0/xxx(i386) 64 bit mpp  
version                                  DATE:   3-Aug-09          
TIME: 11:22:23
   
**********************************************************************************************************************************

  Patch level:      44
   
**********************************************************************************************************************************



  @xxx /Work/Benzene_NO >forrtl: severe (64): input conversion error,  
unit -5, file Internal Formatted Read
Image              PC                Routine            Line         
Source
molpro.exe         0000000102877991  Unknown               Unknown   
Unknown
molpro.exe         0000000102876A54  Unknown               Unknown   
Unknown
molpro.exe         0000000102842793  Unknown               Unknown   
Unknown
molpro.exe         00000001027D37F3  Unknown               Unknown   
Unknown
molpro.exe         00000001027D2FBC  Unknown               Unknown   
Unknown
molpro.exe         00000001027FA8C1  Unknown               Unknown   
Unknown
molpro.exe         00000001027F8481  Unknown               Unknown   
Unknown
molpro.exe         0000000100008509  Unknown               Unknown   
Unknown
molpro.exe         00000001000074A2  Unknown               Unknown   
Unknown
molpro.exe         000000010040FA1B  Unknown               Unknown   
Unknown
molpro.exe         000000010049BAE6  Unknown               Unknown   
Unknown
molpro.exe         0000000100000F9C  Unknown               Unknown   
Unknown
molpro.exe         0000000100000F34  Unknown               Unknown   
Unknown
forrtl: error (69): process interrupted (SIGINT)

Best
Jacek


On Aug 3, 2009, at 7:31 AM, Andy May wrote:

> Jacek,
>
> Please could you make a bug report about the molproView script,
> attaching the modifications you have made as an attachment, so we can
> investigate?
>
> 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,
>
> Andy
>
> 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
>> ----------------------------------------
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user

---------------------------------------
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
----------------------------------------