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Update README.md (#265)
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* Refactor the README.md

* Add installation section to intro.md
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FanwangM authored Sep 10, 2024
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38 changes: 29 additions & 9 deletions README.md
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Expand Up @@ -8,7 +8,7 @@
[![CI Tox](https://github.com/theochem/Selector/actions/workflows/ci_tox.yaml/badge.svg?branch=main)](https://github.com/theochem/Selector/actions/workflows/ci_tox.yaml)
[![codecov](https://codecov.io/gh/theochem/Selector/graph/badge.svg?token=0UJixrJfNJ)](https://codecov.io/gh/theochem/Selector)

The `selector` library provides methods for selecting a diverse subset of a (molecular) dataset.
The `Selector` library provides methods for selecting a diverse subset of a (molecular) dataset.

## Citation

Expand All @@ -25,30 +25,50 @@ Please use the following citation in any publication using the `selector` librar
It is recommended to install `selector` within a virtual environment. To create a virtual
environment, we can use the `venv` module (Python 3.3+,
https://docs.python.org/3/tutorial/venv.html), `miniconda` (https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or
`pipenv` (https://pipenv.pypa.io/en/latest/). We use `miniconda` in the following example to create a virtual environment:
`pipenv` (https://pipenv.pypa.io/en/latest/).

```bash
# Create and activate qcdevs conda environment (optional, but recommended)
conda create -n qcdevs python=3.11
conda activate qcdevs

```
### Installing from PyPI

To install `selector` with `pip`, we can install the latest stable release from the Python Package Index (PyPI) as follows:

```bash
# Install the stable release.
# install the stable release.
pip install qc-selector
```

### Installing from The Prebuild Wheel Files

To download the prebuilt wheel files, visit the [PyPI page](https://pypi.org/project/qc-selector/)
and [GitHub releases](https://github.com/theochem/Selector/tags).

```bash
# download the wheel file first to your local machine
# then install the wheel file
pip install file_path/qc_selector-0.0.2b12-py3-none-any.whl
```

### Installing from the Source Code

In addition, we can install the latest development version from the GitHub repository as follows:

```bash
# install the latest development version
pip install git+https://github.com/theochem/Selector.git
```

We can also clone the repository to access the latest development version, test it and install it as follows:

```bash
# clone the repository
git clone git@github.com:theochem/Selector.git

# change into the working directory
cd Selector
# run the tests
python -m pytest .

# install the package
pip install .

```

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58 changes: 0 additions & 58 deletions book/content/installation.md

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54 changes: 53 additions & 1 deletion book/content/intro.md
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Expand Up @@ -19,4 +19,56 @@ distance between and similarity of samples, as well as tools based on spatial pa
addition, it includes seven diversity measures for quantifying the diversity of a given set. We also
implemented various mathematical formulations to convert similarities into dissimilarities.

<!-- #endregion -->

## Installation

It is recommended to install `selector` within a virtual environment. To create a virtual
environment, we can use the `venv` module (Python 3.3+,
https://docs.python.org/3/tutorial/venv.html), `miniconda` (https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or
`pipenv` (https://pipenv.pypa.io/en/latest/).

### Installing from PyPI

To install `selector` with `pip`, we can install the latest stable release from the Python Package Index (PyPI) as follows:

```bash
# install the stable release.
pip install qc-selector
```

### Installing from The Prebuild Wheel Files

To download the prebuilt wheel files, visit the [PyPI page](https://pypi.org/project/qc-selector/)
and [GitHub releases](https://github.com/theochem/Selector/tags).

```bash
# download the wheel file first to your local machine
# then install the wheel file
pip install file_path/qc_selector-0.0.2b12-py3-none-any.whl
```

### Installing from the Source Code

In addition, we can install the latest development version from the GitHub repository as follows:

```bash
# install the latest development version
pip install git+https://github.com/theochem/Selector.git
```

We can also clone the repository to access the latest development version, test it and install it as follows:

```bash
# clone the repository
git clone git@github.com:theochem/Selector.git

# change into the working directory
cd Selector
# run the tests
python -m pytest .

# install the package
pip install .

```

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