Don't run freq for IRC species #749
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #749 +/- ##
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Coverage 73.66% 73.67%
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Files 99 99
Lines 27406 27406
Branches 5765 5765
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+ Hits 20188 20190 +2
+ Misses 5771 5768 -3
- Partials 1447 1448 +1
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An IRC job is supposed to give us the minimal energy path that connects a TS to its adjacent wells (reactants and products).
ARC optimizes the two resulting IRC output to get the wells. However, it also unnecessarily spawns a freq job for the IRC species. This is a bit of an overkill, since we just want to see that the connectivity is correct, we don't use the IRC results per se in the calculations, so we don't care about their frequency (or whether there's an imaginary frequency). Plus, this computation is relatively expensive. sp and scan jobs are also not needed.
Here we tell ARC not to spawn freq jobs for species defined from IRC jobs