fairmat-readers-xrd 0.0.2

A package containing file readers for XRD raw files.

fairmat-readers-xrd

A package developed by FAIRmat and collaborators that contains file readers for various X-ray diffraction (XRD) file formats.

Install and use

To use the readers, install the package using pip and import the read_file function. It will check the file extension and, using an appropriate file reader, return a Python dictionary containing the data.

pip install fairmat-readers-xrd

from fairmat_readers_xrd import read_file

file_path = "<filepath>.xrdml"
data_dict =  read_file(file_path)

You can also import individual file readers.

from fairmat_readers_xrd import read_panalytical_xrdml

file_path = "<filepath>.xrdml"
data_dict =  read_panalytical_xrdml(file_path)

Currently, the following file extensions are supported:

File Extension	Corresponding Reader Function
.xrdml	read_panalytical_xrdml
.rasx	read_rigaku_rasx
.brml	read_bruker_brml

Development

The package is still under development. To contribute, start with simply raising an issue on the repo. In case you want to contribute a piece of code, or a whole new reader, clone the repo in your local and start a virtual Python environment inside the directory.

git clone [e-mail]:FAIRmat-NFDI/readers-xrd.git
cd readers-xrd
python3.9 -m venv .pyenv
source .pyenv/bin/activate

Then install the package in editable mode (-e flag), with dev dependencies. You can also run the pytest to confirm all went well.

python -m pip install --upgrade pip
pip install -e .[dev]
pytest

Now you can start tinkering around. We recommend to create a new branch for this. If you want to contribute the code back to the upstream, simply create a Pull Request (PR), and we will get back to you. As a good practice, add tests for new readers and make sure existing tests are passing before creating PR.

You can also use Ruff for automatic linting by running the following:

ruff format .