Problem Opening ECCE Builder

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Gets Around

4:45:47 PM PDT - Wed, Jul 29th 2015

On a possibly unrelated note, both the laptop and the Ubuntu system also had the issue I mentioned here: http://nwchemgit.github.io/Special_AWCforum/st/id1648/ECCE_gives_no_properties_wit... where the input parser misidentifies the ECCE output for normal NWChem runs as an NWChem Metadynamics runs and thus fails to give any properties.

Both apps/data/client/cap/MetaDyn.edml and apps/data/client/cap/NWChem.edml look for the same patterns:

me@beryllium:/media/highio/ecce-v7.0g/apps/data/client/cap$ grep verifypattern NWChem.edml 
  <Output type="parse" verifypattern="%begin%input" mimetype="chemical/x-ecce-parse">ecce.out</Output>
  <Output type="parse" verifypattern="%begin%input" mimetype="chemistry/x-ecce-parse">ecce.out</Output>
me@beryllium:/media/highio/ecce-v7.0g/apps/data/client/cap$ grep verifypattern MetaDyn.edml 
  <Output type="parse" verifypattern="%begin%input" mimetype="chemical/x-ecce-parse">ecce.out</Output>
  <Output type="parse" verifypattern="%begin%input" mimetype="chemistry/x-ecce-parse">ecce.out</Output>

so I suspect that the file is first checked to see if it's standard nwchem output, and only after that is it checked to see if it's a metadyn file.

I had issues on one workstation when it came to opening output files. The remedy was to edit the .edml file(s) and add the full path to the importer script

  <Importer>${ECCE_HOME}/scripts/parsers/Gaussian-03.expt </Importer>

On the other hand, on all the other systems things worked fine 'out of the box' and making the above change caused the import to fail.

Logging (ECCE_RCOM_LOGMODE true in site_runtime and RemoteServer/site_runtime) will be key to sorting this out.