From NWChem
Viewed 592 times, With a total of 2 Posts
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Just Got Here
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| 1:37:12 PM PST - Tue, Dec 8th 2015 |
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Is there any update on allowing access to the basis set data through the SOAP web API? I found a couple of old threads (here and here) about this, but there didn't seem to be any resolution.
Alternatively, is it possible just to download a complete snapshot of the database?
Thanks,
Aaron
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Gets Around
Threads 18
Posts 133
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| 4:28:37 PM PST - Tue, Dec 8th 2015 |
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Thomas Applencourt developed some Python command line tools for fetching/manipulating all the GAMESS-format basis set data from BSE: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
I extended it to add Gaussian94 and NWChem formats: https://github.com/mattbernst/ebsel
Thomas later re-integrated G94 and NWChem support into his own branch, but our code has diverged significantly. His is more oriented around command line use while mine focuses on use as a Python library from other software. I have further added support so that you can add unique or external basis set data that the BSE doesn't have, in the form of extra basis data files, and translate among the 3 supported formats with a single API. It still has some unfixed quirks as I have been distracted by shinier things. For one thing, only the NWChem format currently supports ECPs.
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Just Got Here
Threads 1
Posts 2
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| 5:19:45 PM PST - Tue, Dec 8th 2015 |
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| Wow, it's in python and everything - that's perfect. Thanks Matt!!!
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