From df904083c8fb0536e7dc483222ae9b2053f257b5 Mon Sep 17 00:00:00 2001 From: "Felipe S. S. Schneider" Date: Tue, 25 Oct 2022 14:45:50 -0300 Subject: [PATCH] Update README.md --- README.md | 110 +++++++++++++++++++++++++++++++----------------------- 1 file changed, 64 insertions(+), 46 deletions(-) diff --git a/README.md b/README.md index 7b621095..ee183a64 100644 --- a/README.md +++ b/README.md @@ -1,46 +1,59 @@ --- - -

PyPI Python Versions License

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Made in Brazil -šŸ‡§šŸ‡·

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overreact
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+ +User guide + + +GitHub Discussions + + +GitHub issues + +

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+overreact +
--- **overreact** is a **library** and a **command-line tool** for building and @@ -48,14 +61,19 @@ analyzing homogeneous **microkinetic models** from **first-principles calculations**: ```python -In [1]: from overreact import api +In [1]: from overreact import api # the api -In [2]: api.get_k("S -> Eā€” -> S", - ...: {"S": "data/ethane/B97-3c/staggered.out", +In [2]: api.get_k("S -> Eā€” -> S", # your model + ...: {"S": "data/ethane/B97-3c/staggered.out", # your data ...: "Eā€”": "data/ethane/B97-3c/eclipsed.out"}) -Out[2]: array([8.16880917e+10]) +Out[2]: array([8.16880917e+10]) # your results ``` +The user specifies a set of +elementary reactions that are believed to be relevant for the overall chemical +phenomena. **overreact** offers a hopefully complete but simple environment for +hypothesis testing in first-principles chemical kinetics. +
šŸ¤” What is microkinetic modeling?