sphericart 1.0.7
Fast calculation of spherical harmonics
Requires Python: >=3.9
Keywords: spherical harmonics

# sphericart

[![Test](https://github.com/lab-cosmo/sphericart/actions/workflows/tests.yml/badge.svg?branch=main)](https://github.com/lab-cosmo/sphericart/actions/workflows/tests.yml)

This is sphericart, a multi-language library for the efficient calculation of real
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/).

<p align="center">
  <img src="./docs/src/_static/sphericart_3-0.png" alt="A plot of the +-1 isosurfaces of the Y^0\_3 solid harmonic, including also gradients." width="50%">
</p>

If you are using sphericart for your academic work, you can cite it as

```
@article{sphericart,
    title={Fast evaluation of spherical harmonics with sphericart},
    author={Bigi, Filippo and Fraux, Guillaume and Browning, Nicholas J. and Ceriotti, Michele},
    journal={J. Chem. Phys.},
    year={2023},
    number={159},
    pages={064802},
}
```

This library is dual-licensed under the Apache License 2.0 and the MIT license. You can use to use it under either of the two licenses.

## Installation

### Python

Pre-built (https://pypi.org/project/sphericart/).

```bash
pip install sphericart             # numpy interface, CPU only
pip install sphericart[torch]      # Torch (and TorchScript) interface, CPU and GPU
pip install sphericart[jax]        # JAX interface, CPU and GPU
```

Note that the pre-built packages are compiled for a generic CPU, and might be
less performant than they could be on a specific processor. To generate
libraries that are optimized for the target system, you can build from source:

```bash
git clone https://github.com/lab-cosmo/sphericart
pip install .

# if you also want the torch bindings (CPU and GPU)
pip install .[torch]

# torch bindings, CPU-only version
pip install --extra-index-url https://download.pytorch.org/whl/cpu .[torch]
```

If you want to enable the CUDA version of the code when builing from source,
you'll need to set the `CUDA_HOME` environement variable. You can build a CUDA enabled `sphericart`, but the calculations though numpy will only run on CPU.

### Julia

A native Julia implementation of `sphericart` is provided, called `SpheriCart`.
Install the package by opening a REPL, switch to the package manager by
typing `]` and then `add SpheriCart`.
See [julia/README.md](julia/README.md) for usage.


### C and C++

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_BUILD_EXAMPLES=ON/OFF`: build C++ examples and benchmarks
- `-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.


## Other flavors of spherical harmonics

Although sphericart natively calculates real solid and spherical harmonics from
Cartesian positions, it is easy to manipulate its output it to calculate complex
spherical harmonics and/or to accept spherical coordinates as inputs. You can see
examples [here](https://sphericart.readthedocs.io/en/latest/spherical-complex.html).