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README.md

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 [![DOI](https://flat.badgen.net/static/DOI/10.1038%2Fs41524-023-00969-x)](https://www.nature.com/articles/s41524-023-00969-x)
 
 
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 # Scalable Molecular Simulation
 
 Psiflow is a scalable molecular simulation engine for chemistry and materials science applications.
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 To achieve this, psiflow is built using [Parsl](https://parsl-project.org/): a parallel execution library which manages job submission and workload distribution.
 As such, psiflow can orchestrate large molecular simulation pipelines on hundreds or even thousands of nodes.
 
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 # Setup
 
 Use the following one-liner to create a lightweight [micromamba](https://mamba.readthedocs.io/en/latest/user_guide/micromamba.html) Python environment with all dependencies readily available:
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 # Examples
 
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 - [Replica exchange molecular dynamics](https://github.com/molmod/psiflow/tree/main/examples/alanine_replica_exchange.py) | **alanine dipeptide**: replica exchange molecular dynamics simulation of alanine dipeptide, using the MACE-MP0 universal potential.
  The inclusion of high-temperature replicas allows for fast conformational transitions and improves ergodicity.
 - [Geometry optimizations](https://github.com/molmod/psiflow/tree/main/examples/formic_acid_transition.py) | **formic acid dimer**: approximate transition state calculation for the proton exchange reaction in a formic acid dimer,