Adding new basis sets to the ECCE basis set tool

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Very cool. Are you interested in contributing back the new basis sets to the open source distribution of ECCE? I'm planning a new ECCE release later in July and could make them part of the release. I haven't read through your documentation for what you did, but I'm assuming you must have figured out the basic process. On our end we use a script named gbsDavConverter script along with an executable named load_tgbs (in the src/apps/davutils directory). I don't think we make this gbsDavConverter script part of the open source distribution of ECCE, but I don't see why we couldn't do that--I'm guessing your nwbas2ecce script does some if not most of the same stuff as our gbsDavConverter. It's been so many years since the basis sets have been updated, as you discovered, that I can't remember myself how this all works. I do know that by running load_tgbs we get the binary "WebDAV formatted" version of the basis set files and we tar up those files and include them in the distribution. Then when ECCE is installed those files are extracted as part of the data server bundle. So getting your basis sets into the upcoming ECCE release may just be a matter of getting the *.BAS* and *.POT* files and I can run load_tgbs to create the binary .tar file that is part of the ECCE distribution.

Gary
Edited On 9:47:21 AM PDT - Wed, Jun 26th 2013 by Gary


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