[WIP] Minor: Automatically track available BAC and model chemistry in Arkane #396
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arc/main.py
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| if sp_level not in ['ccsd(t)-f12/cc-pvdz-f12', 'ccsd(t)-f12/cc-pvtz-f12', 'ccsd(t)-f12/cc-pvqz-f12', | ||
| 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)']\ | ||
| and self.use_bac: | ||
| sp_levels_with_bac_support = ['ccsd(t)-f12/cc-pvdz-f12', |
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can we automate this somehow instead of hard coding and manually updating it?
I can give you a parameter with the path to the RMG-db of the user, we'll need to write a parser to the file.
If you want to merge this in ASAP instead, that's also OK
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I think all you need to do is import pbac and mbac from arkane.encorr.data. These are dictionaries with model chemistry as keys. Therefore, you can generate a list of model chemistries with BAC support automatically and on-the-fly
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Many thanks. I have updated the code using pbac and mbac. @amarkpayne Is there also a dictionary of model chemistry in Arkane we can import to improve line 760?
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I think any model chemistry we have in Arkane will at least have atom energies (I don't know of any that we have BACs for but not atom energies, that would be very strange) so you could look at the atom energy keys
Codecov Report
@@ Coverage Diff @@
## master #396 +/- ##
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Coverage 54.54% 54.54%
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Files 34 34
Lines 11904 11905 +1
Branches 3633 3633
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+ Hits 6493 6494 +1
Misses 4458 4458
Partials 953 953
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This PR needs ReactionMechanismGenerator/RMG-database#404 to be merged. |
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@oscarwumit, is there anything here not in #399 that we'd like to implement? |
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We can close this PR, but please keep the branch as this is need for using BAC corrections for dlpno/ccsd(t)/def2tzvp//wb97xd/defttzvp, which is not merged into RMG yet. |
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OK |
Automatically track available BAC and model chemistry in Arkane.