Output RMG libraries in Arkane #1769
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Codecov Report
@@ Coverage Diff @@
## master #1769 +/- ##
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Coverage 32.61% 32.61%
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Files 87 87
Lines 26124 26124
Branches 6878 6878
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Hits 8521 8521
+ Misses 16644 16633 -11
- Partials 959 970 +11
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mjohnson541
reviewed
Oct 28, 2019
arkane/statmech.py
Outdated
| @@ -1103,6 +1103,7 @@ def assign_frequency_scale_factor(freq_level): | |||
| 'ccsd(t)-f12/aug-cc-pvtz': 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 | |||
| 'ccsd(t)-f12/aug-cc-pvqz': 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' | |||
| } | |||
| freq_level.replace('**', '(d,p)') | |||
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I don't think I understand, why do we want to use BAC from one basis set and freq scaling factor from a different basis?
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I removed the |
mjohnson541
approved these changes
Oct 30, 2019
Merged
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Motivation or Problem
The current Arkane output is not in a format that can be directly pasted into RMG libraries. See #1768
Description of Changes
Now Arkane will output thermo and kinetic libraries into an RMG_libraries folder. Note that only species with structure will be considered for the thermo library, and only reactions with structures for all their reactants and products will be considered for the kinetics libarry.
Testing
Added a unit test for an intermediate newly added function, could add functional tests as well.
Reviewer Tips
Run a thermo job, specifying structure for a species, and see the resulting thermo library.
Run kinetics and pdep jobs, specifying structures for all species, and see the resulting kinetics library.