Unverified Commit a9bc8a43 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
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write readable readme (#5)

parent 5832d304
1. Add GPU support for torch.unique
2. Add empty tensor support to pytorch
3. meshgrid for pytorch
4. @unittest.skipIf
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# TorchANI
[![Codefresh build status]( https://g.codefresh.io/api/badges/build?repoOwner=zasdfgbnm&repoName=torchani&branch=master&pipelineName=torchani&accountName=zasdfgbnm&key=eyJhbGciOiJIUzI1NiJ9.NTk5ZmEwNzI2MTNhNTMwMDAxNTY4MmJm.nnVU1i-VQQSzPcsGxKnMC0wT-y9C2i8xuBZvUjlubYg&type=cf-1)]( https://g.codefresh.io/repositories/zasdfgbnm/torchani/builds?filter=trigger:build;branch:master;service:5b53d92fff9e565ae1f3a5b5~torchani)
TorchANI is a pytorch implementation of ANI.
Paper:
* Smith JS, Isayev O, Roitberg AE. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chemical science. 2017;8(4):3192-203.
# Install
TorchANI requires the master branch of PyTorch, which means:
* You need to compile install the latest pytorch, see [official instructions](https://github.com/pytorch/pytorch#from-source).
* Some update to TorchANI might require the user to recompile install the latest PyTorch. Before submitting a bug report, make sure you are running the latest PyTorch.
After installing the correct PyTorch, all you need is clone the repository and do:
```bash
pip install .
```
# Development
Never commit to the master branch directly. If you need to change something, create a new branch, submit a PR on GitHub.
You must pass all the tests on GitHub before your PR can be merged.
Code review is required before merging pull request.
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