Well, while it is funny and interesting to see this glitch, I can't really see whether this result is significant. 1. Calculations are mostly done on supercomputing system, which uses Linux as operating system. So Linux maybe considered the standardized one here.
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3. Who on the earth relies to computational result 100%???? While many people did use computational chem to predict the NMR of some structures, they still need to synthesize those structures to verify it at the end. A good example is the synthesis of Dichrocephone of Christmann
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Nice paper, but would the difference between 172.7 and 173.2 happen to be within the error bars of the calculation?
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That’s just one example, but the point is that the scripts can swap any two conformations’ energy levels – they might be much further apart than that.
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Only read abstract/ TOC, but: is < 0.5% difference really "huge" in this context? Bug, sure, problem, sure, but changing conclusions? Really? What's the experimental line width of the resonance?
@ralphwadams@laura_castanar thoughts? -
Imagine your analytical balance randomly swaps measured masses of samples. If they’re all close, you can get away with it. But they’re not always close. Predictive NMR isn’t perfect, and there are error bars. But those error bars shouldn’t be widened by scripts scrambling data.
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Programmer assumed result of Python "glob"-function is sorted, when in fact it is not. Correct results are coincidences and not a matter of OS but of filesystem, strictly speaking. Also, ACS violates copyright by publishing fixed code.

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Programmer A: I'm using X. Why is this not sorted? Programmer B: It was never meant to be sorted, not at least how you wanted it to be. Programmer A: Bug! System is bad!
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Really great find by Rui and Prof. Williams. When I wrote the scripts 6 years ago, the OS was able to handle the sorting. Rui and Williams added the necessary sort code and added a function to ensure the calcs were properly aligned. Kudos!
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i work on dev tools; one thing that consistently bites programmers is sorting on 2 different fronts: 1. the OS sorts for you, until it doesn't 2. the sorting is stable, until the OS's locale isn't en-US i get blindsided by this every 18 months or so even though it's my day job.
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