NWChem CML code

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Dear all,

I was wondering whether the code for producing CML as output from NWChem calculations was released publicly/as a branch of NWChem, and where would I be able to find it?

The paper title and DOI I'm referring to are:
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language (DOI:10.1186/1758-2946-5-25)

I'm interested in using CML to store information from calculations, and this code would be useful in interfacing with NWChem directly.

Just Got Here
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Hi Mdd31,

We have a better solution than CML. please see my post titled "a demonstration portal from CSI".

Just Got Here
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Hi Bwang2453,

Thank you for the response. We are looking to manipulate the calculations mid-process in the native interface using python: reading and writing from the CML directly during the calculation. Your post-processing method, does not help with this problem, because we want to change the calculation before output files have been generated.

Just Got Here
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Hi Mdd31,

NWChem has a nice python interface to access the runtime database(RTDB). If you really want an XML file, we have developed a CSX file that contains all information for the QM calculation. I have a code to write out the CSX file during an NWChem calculation. If you are interested, please send me a message in email bwang2453@gmail.com

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Quote:Mdd31 Mar 14th 10:16 am
. . . we want to change the calculation before output files have been generated.

What sorts of changes?

The python interface and its access to data in the run time database (RTDB) allow you great flexibility, although the best python documentation is in the source files.


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