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lbluque committed May 17, 2024
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14 changes: 7 additions & 7 deletions _sources/core/install.md
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# Installation

To install `fairchem-core` you will need to setup the `fairchem-core` environment (using [conda](#Conda) or [pip](#PyPi)) and then either install `fairchem-core` package [directly](#Install-fairchem-core) or install [development version](#Development-install) from our git repository.

## Environment
To install `fairchem-core` you will need to setup the `fairchem-core` environment (using [conda](#Conda) or [pip](#PyPi))
and then either install `fairchem-core` package [directly](#Install-fairchem-core) or install a [development version](#Development-install) from our git repository.

## Environment

You can install the environment using either conda or pip

### Conda
### Conda

We do not have official conda recipes (yet!); in the meantime you can use the
following environment yaml files to setup on CPU or GPU. If conda is too slow for you, please consider using [mamba](https://mamba.readthedocs.io/en/latest/user_guide/mamba.html)
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## Development install

If you plan to make contributions you will need to fork and clone (for windows user please see next section) the repo, set up the environment, and install from source.
`fairchem-core` in editable mode with dev
dependencies,
If you plan to make contributions you will need to fork and clone (for windows user please see next section) the repo,
set up the environment, and install fairchem-core from source in editable mode with dev dependencies,
```bash
git clone https://github.com/FAIR-Chem/fairchem.git
cd fairchem
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<h1 align="center"> <code>fairchem</code> by FAIR Chemistry </h1>

<h2 align="center"> <code>fairchem</code> by FAIR Chemistry </h2>

<p align="center">
<img width="559" height="200" src="https://github.com/FAIR-Chem/fairchem/assets/45150244/5872c21c-8f39-41af-b703-af9817f0affe"?
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</h4>

#### FAIR-Chem overview

`fairchem` is the [FAIR](https://ai.meta.com/research/) Chemistry's centralized repository of all its data, models, demos, and application efforts
for materials science and quantum chemistry. Collaborative projects that contribute or use the models and approaches in
this repo:
Expand All @@ -22,7 +25,7 @@ We re-organized and rebranded the repository in 2024 (previously the `fairchem`
general usability of these models beyond catalysis, including things like direct air capture.
```

### Datasets in `fairchem`:
#### Datasets in `fairchem`:
`fairchem` provides training and evaluation code for tasks and models that take arbitrary
chemical structures as input to predict energies / forces / positions / stresses,
and can be used as a base scaffold for research projects. For an overview of
Expand All @@ -33,7 +36,7 @@ tasks, data, and metrics, please read the documentations and respective papers:
- [OC20Dense](core/datasets/oc20dense)
- [OC20NEB](core/datasets/oc20neb)

### Projects and models built on `fairchem`:
#### Projects and models built on `fairchem`:

- SchNet [[`arXiv`](https://arxiv.org/abs/1706.08566)] [[`code`](https://github.com/FAIR-Chem/fairchem/blob/main/src/fairchem/core/models/schnet.py)]
- DimeNet++ [[`arXiv`](https://arxiv.org/abs/2011.14115)] [[`code`](https://github.com/FAIR-Chem/fairchem/blob/main/src/fairchem/core/models/dimenet_plus_plus.py)]
Expand All @@ -53,15 +56,15 @@ Older model implementations that are no longer supported:
- SpinConv [[`arXiv`](https://arxiv.org/abs/2106.09575)] [[`code`](https://github.com/FAIR-Chem/fairchem/blob/e7a8745eb307e8a681a1aa9d30c36e8c41e9457e/ocpmodels/models/spinconv.py)]
- ForceNet [[`arXiv`](https://arxiv.org/abs/2103.01436)] [[`code`](https://github.com/FAIR-Chem/fairchem/blob/e7a8745eb307e8a681a1aa9d30c36e8c41e9457e/ocpmodels/models/forcenet.py)]

## Discussion
### Discussion

For all non-codebase related questions and to keep up-to-date with the latest OCP
announcements, please join the [discussion board](https://discuss.opencatalystproject.org/).

All code-related questions and issues should be posted directly on our
[issues page](https://github.com/FAIR-Chem/fairchem/issues).

## Acknowledgements
### Acknowledgements

- This codebase was initially forked from [CGCNN](https://github.com/txie-93/cgcnn)
by [Tian Xie](http://txie.me), but has undergone significant changes since.
Expand All @@ -70,11 +73,11 @@ by [Tian Xie](http://txie.me), but has undergone significant changes since.
- It was then developed as the OCP repo, and includes many contributions from the community and collaborators.
- Much of the documentation was developed for various papers or as part of a comprehensive tutorial for the 2023 ACS Fall Chemistry conference.

## License
### License

`fairchem` is released under the [MIT](https://github.com/FAIR-Chem/fairchem/blob/main/LICENSE.md) license.

## Citing `fairchem`
### Citing `fairchem`

If you use this codebase in your work, please consider citing:

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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>adsorbml.2023_neurips_challenge.challenge_eval &#8212; FAIR Chemistry Documentation</title>
<title>adsorbml.2023_neurips_challenge.challenge_eval</title>



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<img src="../../../../_static/logo.png" class="logo__image only-light" alt="FAIR Chemistry Documentation - Home"/>
<script>document.write(`<img src="../../../../_static/logo.png" class="logo__image only-dark" alt="FAIR Chemistry Documentation - Home"/>`);</script>

<p class="title logo__title"></p>

</a></div>
<div class="sidebar-primary-item">
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<ul class="nav bd-sidenav bd-sidenav__home-link">
<li class="toctree-l1">
<a class="reference internal" href="../../../../index.html">
Datasets in fairchem:
FAIR-Chem overview
</a>
</li>
</ul>
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>adsorbml.scripts.dense_eval &#8212; FAIR Chemistry Documentation</title>
<title>adsorbml.scripts.dense_eval</title>



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<img src="../../../../_static/logo.png" class="logo__image only-light" alt="FAIR Chemistry Documentation - Home"/>
<script>document.write(`<img src="../../../../_static/logo.png" class="logo__image only-dark" alt="FAIR Chemistry Documentation - Home"/>`);</script>

<p class="title logo__title"></p>

</a></div>
<div class="sidebar-primary-item">
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<ul class="nav bd-sidenav bd-sidenav__home-link">
<li class="toctree-l1">
<a class="reference internal" href="../../../../index.html">
Datasets in fairchem:
FAIR-Chem overview
</a>
</li>
</ul>
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>adsorbml.scripts.process_mlrs &#8212; FAIR Chemistry Documentation</title>
<title>adsorbml.scripts.process_mlrs</title>



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<img src="../../../../_static/logo.png" class="logo__image only-light" alt="FAIR Chemistry Documentation - Home"/>
<script>document.write(`<img src="../../../../_static/logo.png" class="logo__image only-dark" alt="FAIR Chemistry Documentation - Home"/>`);</script>

<p class="title logo__title"></p>

</a></div>
<div class="sidebar-primary-item">
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<ul class="nav bd-sidenav bd-sidenav__home-link">
<li class="toctree-l1">
<a class="reference internal" href="../../../../index.html">
Datasets in fairchem:
FAIR-Chem overview
</a>
</li>
</ul>
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<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />

<title>adsorbml.scripts.utils &#8212; FAIR Chemistry Documentation</title>
<title>adsorbml.scripts.utils</title>



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<img src="../../../../_static/logo.png" class="logo__image only-light" alt="FAIR Chemistry Documentation - Home"/>
<script>document.write(`<img src="../../../../_static/logo.png" class="logo__image only-dark" alt="FAIR Chemistry Documentation - Home"/>`);</script>

<p class="title logo__title"></p>

</a></div>
<div class="sidebar-primary-item">
Expand All @@ -173,7 +167,7 @@
<ul class="nav bd-sidenav bd-sidenav__home-link">
<li class="toctree-l1">
<a class="reference internal" href="../../../../index.html">
Datasets in fairchem:
FAIR-Chem overview
</a>
</li>
</ul>
Expand Down
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