Commit b334bc5b authored by Xiang Gao's avatar Xiang Gao
Browse files

Change install instruction to use PyPI

parent 074b3b38
......@@ -23,3 +23,4 @@ benchmark_xyz
/tmp
*_cache
datacache
dist
......@@ -8,29 +8,24 @@ TorchANI is a pytorch implementation of ANI. It is currently under alpha release
# Install
TorchANI requires the master branch of PyTorch, which means:
TorchANI requires the latest preview version of PyTorch. You can install PyTorch by
You need to install the latest preview version of pytorch\
For install
```bash
conda install pytorch-nightly -c pytorch
```
For update
If you updated TorchANI, you may also need to update PyTorch:
```bash
conda update pytorch-nightly
```
After installing the correct PyTorch, all you need is clone the repository and do:
After installing the correct PyTorch, you can install TorchANI by:
```bash
pip install .
pip install torchani
```
After TorchANI has been installed, you can build the documents by running `sphinx-build docs build`. But make sure you
install dependencies:
```bash
pip install sphinx sphinx-gallery pillow matplotlib sphinx_rtd_theme
```
See also [PyTorch's official site](https://pytorch.org/get-started/locally/) for instructions of installing latest preview version of PyTorch.
# Paper
......@@ -40,6 +35,24 @@ The original ANI-1 paper is:
We are planning a seperate paper for TorchANI, it will be available when we are ready for beta release of TorchANI.
See also: [isayev/ASE_ANI](https://github.com/isayev/ASE_ANI)
# Develop
To install TorchANI from GitHub:
```bash
git clone https://github.com/aiqm/torchani.git
cd torchani
pip install -e .
```
After TorchANI has been installed, you can build the documents by running `sphinx-build docs build`. But make sure you
install dependencies:
```bash
pip install sphinx sphinx-gallery pillow matplotlib sphinx_rtd_theme
```
# Note to TorchANI developers
Never commit to the master branch directly. If you need to change something, create a new branch, submit a PR on GitHub.
......
Installation
============
The installation of TorchANI is very simple. You just need to clone the git
repository and do ``pip install .`` like when you install other software.
But keep in mind that TorchANI requires master branch of PyTorch. If you do
not have master branch PyTorch installed, you should install it before
installing TorchANI. Refer to PyTorch's `official instruction`_ to compile
install PyTorch.
TorchANI requires the latest preview version of PyTorch. If you are using anaconda, you can install PyTorch by ``conda install pytorch-nightly -c pytorch``. You can also refer to `the official site of PyTorch`_ for instructions of installing latest preview version of PyTorch.
.. _official instruction:
https://github.com/pytorch/pytorch#from-source
After installing PyTorch, you can then install TorchANI by ``pip install torchani``.
.. _the official site of PyTorch:
https://pytorch.org/get-started/locally/
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