Configure the pyMBE virtual environment

pyMBE-dev / pyMBE

pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:

https://pymbe-dev.github.io/pyMBE/pyMBE.html

GNU General Public License v3.0

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Configure the pyMBE virtual environment #12

Closed jngrad closed 5 months ago

jngrad commented 6 months ago

Fixes #10

Provide instructions to set up a cross-platform virtual environment where pyMBE and ESPResSo can be imported directly in the Python interpreter. Provide instructions to set up a Jupyter kernel that uses that environment.

The Makefile no longer hardcodes the path to the ESPResSo build folder. The sample scripts and notebooks no longer need to detect where the pyMBE library is located.

paobtorres commented 5 months ago

I tested the virtual environment and I had two minor observations:

python3.10-venv apparently is not a default library of python because I had to install it.
In Run Tutorials of pyMBE it should be jupyter-lab
Other than that, the rest of the tutorial on how to set up the environment was very clear to me.