Crystallus

A Rust library for crystal structure generation. This package is heavily developed on rust to guarantee the performance and provide a python interface to easy the use.

Installation

To install this package, you have to prepare an environment which has python development toolchain and Rust compiler toolchain. We support Python 3.7, 3.8, and 3.9 on macOS and Linux (windows is not tested, you should do it on your risks). We highly recommend you to use miniconda and our preset conda env file (env/environment.yml) to build your python environment.

Suppose we will use the Python 3.8 and the latest stable Rust on Linux.

install libopenblas-dev and gfortran onto your Linux system

We have to compile this package with locally installed lapack packages until now. The final goal is to compile this package in conda.
```
$> sudo apt update
$> sudo apt install -y libopenblas-dev gfortran
```

install dev-python

The following commands will check your conda installation. If everything is ok, then create a new environment named crystallus and install packages using env/environment.yml environment file.

$> conda -V  # will return your conda version if conda installation is ok
$> conda create -n crystallus python=3.8  # create a new environment with python3.7 and name it *crystallus*.
$> conda env update -n crystallus -f env/environment.yml  # install packages which are listed in `environment.yml` file.

The environment's name can be anything you liked without space in the name string.

install rust toolchain

Then let's follow the official guidance to install the latest Rust toolchain. This should be done by typing the following commands.
```
 $> curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh
 $> rustup update
```
compile and install crystallus

This is the last step. We use pyo3 to provide you the python bindings and use maturin to build our rust codes into the native dynamic library.

Please confirm that you have installed the newest version of maturin.
```
 $> conda activate crystallus  # activate your python environment by name
 $> pip install -U maturin  # install maturin using pip
 $> cd <path/to/crystallus>  # chang to the root of crystallus codes
 $> maturin build -i $(which python) --release --no-sdist --strip  # build package
```
If everything goes well, you will find a crystallus-*.whl file under target/wheels directory. Then you can use pip to install it into your python environment (in this example, it is the newly created environment named crystallus).
```
$> pip install -U target/wheels/crystallus-*.whl
```
if you just want to test the package quickly, please use maturin develop command.
```
$> maturin develop
```

Usage

Please see examples.

TsumiNa/crystallus

Crystallus

Installation

Usage