Stupid bug in Computational Chemistry

@khinsen recently forwarded this article on twitter.

Huge bug uncovered in computational chemistry software because different operating systems sort files differently and the published scripts don’t handle it well.

Enjoy: :slight_smile:

Along the same line, I’m sharing this older story (A Scientist’s Nightmare: Software Problem Leads to Five Retractions, [PDF version]):

When he investigated, Chang was horrified to discover that a homemade data-analysis program had flipped two columns of data, inverting the electron-density map from which his team had derived the final protein structure.

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Here comes another story of a bug that caused trouble (not chemistry this time):

Notice of Retraction. Aboumatar et al. Effect of a Program Combining Transitional Care and Long-term Self-management Support on Outcomes of Hospitalized Patients With Chronic Obstructive Pulmonary Disease: A Randomized Clinical Trial. JAMA . 2018;320(22):2335-2343.