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README.md

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@@ -34,6 +34,7 @@ The last one is recommended if you do not know which features you wish to use, s
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| `[equio]` | interface with [metatensor](https://github.com/metatensor/metatensor) |
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| `[regression]` | tools to run kernel ridge regression (no quantum chemistry) |
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| `[wigner]` | tool to compute Wigner d-matrices for real spherical harmonics |
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| `[dev]` | all above + linting + documentation building |
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If you want to be able to edit Q-stack's code after installing, you need to download it yourself, for instance with this series of commands
@@ -43,7 +44,7 @@ git clone https://github.com/lcmd-epfl/Q-stack
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cd Q-stack
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#optionally, run the following line, if you want to be extra-careful about reproducibility, by installing a well-known version of all dependencies
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python -m pip install -r requirements.py3.13.txt # (or "requirements.py3.{9,11}.txt" if you have an older version of python and that first file doesn't work)
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python -m pip install -r requirements.py3.13.txt # (or "requirements.py3.11.txt" if you have an older version of python and that first file doesn't work)
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python -m pip install -e .[all] # note: this translates as "install as '-e'ditable, install from this directory ('.'), with optional feature 'all'"
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```

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