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* Refactor the README.md * Add installation section to intro.md
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[![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) | ||
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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. | ||
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## Citation | ||
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@@ -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/). | ||
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```bash | ||
# Create and activate qcdevs conda environment (optional, but recommended) | ||
conda create -n qcdevs python=3.11 | ||
conda activate qcdevs | ||
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``` | ||
### Installing from PyPI | ||
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To install `selector` with `pip`, we can install the latest stable release from the Python Package Index (PyPI) as follows: | ||
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```bash | ||
# Install the stable release. | ||
# install the stable release. | ||
pip install qc-selector | ||
``` | ||
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### Installing from The Prebuild Wheel Files | ||
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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). | ||
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```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 | ||
``` | ||
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### Installing from the Source Code | ||
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In addition, we can install the latest development version from the GitHub repository as follows: | ||
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```bash | ||
# install the latest development version | ||
pip install git+https://github.com/theochem/Selector.git | ||
``` | ||
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We can also clone the repository to access the latest development version, test it and install it as follows: | ||
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```bash | ||
# clone the repository | ||
git clone [email protected]:theochem/Selector.git | ||
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# change into the working directory | ||
cd Selector | ||
# run the tests | ||
python -m pytest . | ||
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# install the package | ||
pip install . | ||
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``` | ||
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@@ -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. | ||
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<!-- #endregion --> | ||
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## Installation | ||
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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/). | ||
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### Installing from PyPI | ||
|
||
To install `selector` with `pip`, we can install the latest stable release from the Python Package Index (PyPI) as follows: | ||
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||
```bash | ||
# install the stable release. | ||
pip install qc-selector | ||
``` | ||
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### Installing from The Prebuild Wheel Files | ||
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||
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). | ||
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||
```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 | ||
``` | ||
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||
### Installing from the Source Code | ||
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||
In addition, we can install the latest development version from the GitHub repository as follows: | ||
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||
```bash | ||
# install the latest development version | ||
pip install git+https://github.com/theochem/Selector.git | ||
``` | ||
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||
We can also clone the repository to access the latest development version, test it and install it as follows: | ||
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||
```bash | ||
# clone the repository | ||
git clone [email protected]:theochem/Selector.git | ||
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# change into the working directory | ||
cd Selector | ||
# run the tests | ||
python -m pytest . | ||
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# install the package | ||
pip install . | ||
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``` | ||
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