[molpro-user] MolproView on Mac OSX

[Andy May]

Jacek,

There were two small error which only showed themselves with certain
compilers. Patches 2008.1.molver_patchlevel and 2008.1.dateparse fix the
patchlevel and XML close tags problems.

Best wishes,

Andy

jacek klos wrote:
> 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
> ----------------------------------------
> 
> 
>