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make clarifications in README
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liam-o-marsh committed Jul 2, 2024
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Expand Up @@ -25,21 +25,32 @@ For now, we link to the relevant packages that will be incorporated (among other
- [ ] https://github.com/lcmd-epfl/ml-density
- [x] https://github.com/lcmd-epfl/OTPD-basis
- [x] https://github.com/lcmd-epfl/b2r2-reaction-rep

## Install [](#contents)

The installation of the library for python use can be done executing one of the following commands:

```
```bash
python -m pip install git+https://github.com/lcmd-epfl/Q-stack.git
python -m pip install "qstack @ git+https://github.com/lcmd-epfl/Q-stack.git"
python -m pip install "qstack[all] @ git+https://github.com/lcmd-epfl/Q-stack.git"
python -m pip install -r requirements.py3.11.txt
```

The last two are recommended if you do not know which features you wish to use, since they pull the dependencies required with all 'optional' parts of Q-stack.
The last one is recommended if you do not know which features you wish to use, since they pull the dependencies required with all 'optional' parts of Q-stack.

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

```bash
git clone https://github.com/lcmd-epfl/Q-stack
cd Q-stack

#optionally, run the following line, if you want to be extra-careful about reproducibility, by installing a well-known version of all dependencies
python -m pip install -r requirements.py3.11.txt # (or "requirements.py3.9.txt" if you have an older version of python and that first file doesn't work)

python -m pip install -e .[all] # note: this translates as "install as '-e'ditable, install from this directory ('.'), with optional feature 'all'"
```

If you wish to use a conda environment, an `environment.yml` file is also available, for the conda analogue of the last install command.
For the optional step above, we also have an `environment.yml` file available, if you prefer working with conda environments.

A small part of Q-stack, isolated in the `qstack_qml` module name, can be installed on its own, see [the qstack-qml subdirectory's readme](../master/qstack/qstack-qml/README.md).

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