Installation¶

CristalX is easy to install; you can get started in minutes.

Dependencies¶

CristalX is a written in pure Python, although it relies on packages that use other languages (mostly C and C++). However, it is not a problem from the user’s perspective as no manual compilation is needed. Those who are interested can see the dependencies in the environment.yml file in the root directory.

Whether you install CristalX by conda or try it online, all but one dependency is installed. In a common workflow, that single missing dependency will not affect you. For details, see …

Try it online¶

If you just want to get a taste of CristalX, you can try it online without installing anything.

Click here to jump to the root directory. Existing Jupyter notebooks are in the notebooks/ directory. You can modify them and create new ones. If you directly want to open the main tutorial, which describes a real-world application, click here.

Install it locally¶

If you want more control (debugging, inspecting variables, etc.) over CristalX or if you wish to contribute to the project, it is recommended to install it on your machine.

Obtain the source¶

If you are a user of CristalX, the best is to get the latest release:

download it from GitHub
or clone it with Git:
```
git clone https://github.com/CsatiZoltan/CristalX.git
cd CristalX
git checkout v<version_number>
```
where <version_number> is the version you want to use. E.g. if you want to use version 1.0.1, you need to type git checkout v1.0.1. See the available tags, corresponding to the published releases, for the possibilities.

Note that in this case, you will be in a “detached HEAD” state, meaning that the HEAD does not point to a branch but to the specific tag. Any commit you make in this state will not be associated with a branch. Therefore, if you want to develop or contribute to CristalX, check out the master branch (see the next paragraph).

If you want to develop CristalX or simply want to have access to the latest features, you need to fetch the latest state:

download it from GitHub

or clone it with Git:

git clone https://github.com/CsatiZoltan/CristalX.git

Install with conda¶

All you need to have is the conda package manager. Open a terminal (or a command prompt if you are under Windows) in the root directory and type

conda env create -f environment.yml

CristalX has been installed to a separate environment, so you can safely work inside it. Activate that environment:

conda activate CristalX

Once you have finished working with CristalX, either close the terminal or type

conda deactivate

to return to your default conda environment.

If you want to uninstall CristalX, make sure that the CristalX conda environment is not active and then

conda env remove -n CristalX

When uninstalled, conda env list will not show it.

Install with pip¶

If you do not have conda or you prefer pip, you can also install CristalX by typing

pip install -r requirements.txt

assuming that you have Python installed. It is highly recommended that you first create a new virtual environment to make sure you do not break your Python installation. However, an important component of CristalX (functions that rely on PythonOCC) will not be installed if you choose pip. The reason for this is that PythonOCC is not (yet) available on PyPI.