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Scripts for dealing with SOCRATES simulations for the MALBEC project

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SOCRATES + MALBEC = ❤️

🌟Scripts for dealing with SOCRATES simulations for the MALBEC project🌟

Python 3.10 License: MIT black

Want to re-use the code? Here are the instructions. 📜

Set up a Python environment 🐍

Skip the first two steps if you have Jupyter Lab with nb_conda_kernels installed already.

  1. Install Mambaforge.
  2. Install necessary packages to the base environment. Make sure you are installing them from the conda-forge channel.
mamba install jupyterlab nb_conda_kernels
  1. Check out or download this repository.
  2. In the command line, navigate to the downloaded folder (malbec_socrates) and create a separate conda/mamba environment.
mamba env create --file environment.yml

Open the code 💻

  1. Start the Jupyter Lab, for example from the command line:
jupyter lab
  1. Open noteboks using the malbec_socrates environment and start coding.

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