optrs 0.1.0

Forcefield molecule optimization
Documentation 
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### Development documentation

#### Packaging
Linux wheels are built using the maturin manylinux docker container with

```bash
docker run -it --rm -v $(pwd):/io --entrypoint bash ghcr.io/pyo3/maturin:main
maturin build --release --strip --interpreter python3.7 python3.8 python3.9 python3.10
```

while macOS wheels are generated with
```bash
./dev/build_mac_wheels.sh
```

Upload to TestPyPI first with
```bash
python3 -m twine upload --repository testpypi target/wheels/*
```

and then to the 'real' PyPI

```bash
python3 -m twine upload target/wheels/*
```