Active learning for predicting the enthalpy of mixing in binary liquids based on ab initio molecular dynamics

· · 来源:tutorial资讯

Виктория Клабукова

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There’s a secondary pro and con to this pipeline: since the code is compiled, it avoids having to specify as many dependencies in Python itself; in this package’s case, Pillow for image manipulation in Python is optional and the Python package won’t break if Pillow changes its API. The con is that compiling the Rust code into Python wheels is difficult to automate especially for multiple OS targets: fortunately, GitHub provides runner VMs for this pipeline and a little bit of back-and-forth with Opus 4.5 created a GitHub Workflow which runs the build for all target OSes on publish, so there’s no extra effort needed on my end.

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