A swiss army knife for conda issues - re-create your environment
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Blog
2025
Six steps to success when reporting open-source computational chemistry issues
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I’ve been working with open-source computational chemistry tools for about a decade, half of which has been in a professional capacity. I’ve worn about every hat - developer, maintainer, confused user, poweruser, typo-producer, and combinations thereof - so I’ve become more familiar with how the sausage is made than I maybe originally hoped to.
2019
Using progressbar in Python scripts
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I often find myself running a script, usually analysis of some molecular dynamics trajectory, without knowing how long it will take. This typically for any of the following reasons: