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Unnecessary calculations when generating thermo #1812

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mliu49 opened this issue Nov 6, 2019 · 0 comments
Closed

Unnecessary calculations when generating thermo #1812

mliu49 opened this issue Nov 6, 2019 · 0 comments
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Good First Issue Status: Fixed in PR This issue has been fixed by an active PR Topic: Performance

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@mliu49
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mliu49 commented Nov 6, 2019

I noticed that we're running some calculations to determine fitting error when converting between different thermo formats in thermoengine: https://github.com/ReactionMechanismGenerator/RMG-Py/blob/master/rmgpy/thermo/thermoengine.py#L101

Since we aren't using the result in any way, it seems pointless to run the calculations during a normal job.

This probably doesn't cost that much, but may be worth addressing.
mliu49 added a commit that referenced this issue Dec 4, 2019
@mliu49
Do not calculate error from thermo model conversion
4692f39 
We were not doing anything with the results, so it was
doing pointless computations.

Resolves #1812
mliu49 added a commit that referenced this issue Dec 6, 2019
@mliu49
Do not calculate error from thermo model conversion
9db3095 
We were not doing anything with the results, so it was
doing pointless computations.

Resolves #1812
@amarkpayne amarkpayne added the Status: Fixed in PR This issue has been fixed by an active PR label Dec 6, 2019
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Good First Issue Status: Fixed in PR This issue has been fixed by an active PR Topic: Performance
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