# sphericart
[](https://github.com/lab-cosmo/sphericart/actions/workflows/tests.yml)
This is sphericart, a multi-language library for the efficient calculation of the
spherical harmonics and their derivatives in Cartesian coordinates.
For instructions and examples on the usage of the library, please refer to our
[documentation](https://sphericart.readthedocs.io/en/latest/).
## Installation
### Python API
From source
```bash
git clone https://github.com/lab-cosmo/sphericart
pip install .
# if you also want the torch bindings
pip install .[torch]
# torch bindings, CPU-only version
pip install --extra-index-url https://download.pytorch.org/whl/cpu .[torch]
```
Pre-built (https://pypi.org/project/sphericart/).
```bash
pip install sphericart # numpy version
pip install sphericart[torch] # including also the torch bindings
```
### C and C++ API
From source
```bash
git clone https://github.com/lab-cosmo/sphericart
cd sphericart
mkdir build && cd build
cmake .. <cmake configuration options>
cmake --build . --target install
```
The following cmake configuration options are available:
- `-DSPHERICART_BUILD_TORCH=ON/OFF`: build the torch bindings in addition to the main library
- `-DSPHERICART_BUILD_TESTS=ON/OFF`: build C++ unit tests
- `-DSPHERICART_OPENMP=ON/OFF`: enable OpenMP parallelism
- `-DCMAKE_INSTALL_PREFIX=<where/you/want/to/install>` set the root path for installation
### Running tests and documentation
Tests and the local build of the documentation can be run with `tox`.
The default tests, which are also run on the CI, can be executed by simply running
```bash
tox
```
in the main folder of the repository.
To run tests in a CPU-only environment you can set the environment variable
`PIP_EXTRA_INDEX_URL` before calling tox, e.g.
```bash
PIP_EXTRA_INDEX_URL=https://download.pytorch.org/whl/cpu tox -e docs
```
will build the documentation in a CPU-only environment.
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