diff --git a/README.md b/README.md index e2568aed..9c983f9f 100644 --- a/README.md +++ b/README.md @@ -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.** @@ -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: @@ -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