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conda-forge.org : i-pi

i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. The main goal is to decouple the problem of evolving the ionic positions to sample the appropriate thermodynamic ensemble and the problem of computing the inter-atomic forces.

Registry - Source - Homepage - JSON
purl: pkg:conda/i-pi
License: MIT
Latest release: over 2 years ago
First release: over 2 years ago
Stars: 141 on GitHub
Forks: 87 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 5 days ago

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