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Linux-cpp-lisp committed May 10, 2024
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Expand Up @@ -13,7 +13,7 @@ NequIP is an open-source code for building E(3)-equivariant interatomic potentia
NequIP requires:

* Python >= 3.7
* PyTorch == 1.10.* or 1.13.*. PyTorch can be installed following the [instructions from their documentation](https://pytorch.org/get-started/locally/). Note that neither `torchvision` nor `torchaudio`, included in the default install command, are needed for NequIP.
* PyTorch == `1.11.*` or `1.13.*` or later (do **not** use `1.12`). (Some users have observed silent issues with PyTorch 2+, as reported in #311. Please report any similar issues you encounter.) PyTorch can be installed following the [instructions from their documentation](https://pytorch.org/get-started/locally/). Note that neither `torchvision` nor `torchaudio`, included in the default install command, are needed for NequIP.

**You must install PyTorch before installing NequIP, however it is not marked as a dependency of `nequip` to prevent `pip` from trying to overwrite your PyTorch installation.**

Expand All @@ -22,14 +22,9 @@ To install:
* We use [Weights&Biases](https://wandb.ai) (or TensorBoard) to keep track of experiments. This is not a strict requirement — you can use our package without it — but it may make your life easier. If you want to use it, create an account [here](https://wandb.ai) and install the Python package:

```
pip install wandb # tensorboard
pip install wandb
```

* for TensorBoard users
* On your local computer, build an ssh tunnel to your compute node by `ssh -L 6006:127.0.0.1:6006 username@ip`
* On the compute node, go to the `{root}` folder specify in the config file, and run `tensorboard --logdir tb_summary`
* Use your local computer browser to log on `http://localhost:6006`

* Install NequIP

NequIP can be installed from PyPI:
Expand Down Expand Up @@ -142,7 +137,7 @@ For installation instructions, please see the [`pair_nequip` repository](https:/
`nequip` is a modular framework and extension packages can provide new model components, architectures, etc. The main extension package(s) currently available are:
- [Allegro](https://github.com/mir-group/allegro): implements the highly parallelizable Allegro model architecture.

Details on writing and using plugins can be found in the [Allegro tutorial](https://colab.research.google.com/drive/1yq2UwnET4loJYg_Fptt9kpklVaZvoHnq).
Details on writing and using plugins can be found in the [Allegro tutorial](https://colab.research.google.com/drive/1yq2UwnET4loJYg_Fptt9kpklVaZvoHnq) and in [`nequip-example-extension`](https://github.com/mir-group/nequip-example-extension/).

## References & citing

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