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pytblis install instruction #181

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19 changes: 19 additions & 0 deletions source/user/install.md
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Expand Up @@ -34,6 +34,9 @@ pip install pyscf-forge
Some other features are only maintained as [Extensions](user/extensions) to PySCF.
:::

To achieve better performance, additional install options are described in
[Advanced build options](#advanced-build-options)

## Build from source with pip

If you're interested in a new feature that's not included in the latest release or you simply
Expand Down Expand Up @@ -383,6 +386,22 @@ ExternalProject_Add(libcint
...
```

### Install an optimized einsum backend

Many modules in PySCF rely on `numpy.einsum` to perform tensor contractions.
However, `numpy.einsum` is not efficient due to the lack of parallel execution.
[TBLIS](https://github.com/devinamatthews/tblis) provides an optimized
implementation for tensor contractions. It can deliver performance improvements
of 10x to 100x than `numpy.einsum`.

TBLIS can be used as a drop-in backend for einsum operations. The backend can be
installed via the `pytblis` package:
```bash
pip install pytblis
```
Once pytblis is installed, PySCF will automatically detect and use it as the
backend for einsum operations.

## Troubleshooting

* `error: command 'cmake' failed`
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