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psiflow v3.0.0
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@svandenhaute svandenhaute released this 21 Nov 18:58
· 353 commits to main since this release
v3.0.0
f06a742
  • PySCF support
  • New Weights & Biases interface (click here to see what it looks like!)
  • Temperature ramps can now be applied on a smaller number of iterations, where subsequent iterations will perform the sampling continue at the highest (final) temperature
  • Execution configurations are now specified in a much easier YAML file format (see configs for examples)
  • There is now a comprehensive notebook which explains the basics of Parsl, psiflow, and free energy calculations with ML potentials and pymbar. It's still somewhat preliminary so it might still contain a few typos.

In terms of development, we've added support for Python 3.10, added CI pipelines for basic tests which only require small amounts of CPU compute, and have adopted the black code style and flake8 linting.

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