dioptas 0.8.5

GUI program for reduction and exploration of 2D X-ray diffraction data

Dioptas

A GUI program for fast analysis of powder X-ray diffraction Images. It provides the capability of calibrating, creating masks, having pattern overlays and showing phase lines.

Maintainer

Clemens Prescher ([e-mail])

Requirements

* python 3.9+

It is known to run on Windows, Mac and Linux. For optimal usage on a Windows machine it should be run with 64 bit python.

Installation

Executables

Executable versions for Windows, Mac OsX and Linux (all 64bit) can be downloaded from:

https://github.com/Dioptas/Dioptas/releases

The executable versions are self-contained folders, which do not need any python installation. Under Windows and Linux the program can be started by running the executable (e.g. Dioptas.exe or Dioptas). Under MacOS X the download will contain a .tar.gz archive. Extract it first, then right-click the .app folder and select "Open" to start the program.

If macOS shows a warning that the app "cannot be verified", you need to remove the quarantine attribute by running the following command in the Terminal:

find Dioptas_*.app -exec xattr -c {} \;

Python Package

The easiest way to install the dioptas python package is using pip.

pip install dioptas

and then run Dioptas by typing:

dioptas

in the commandline.

We also maintain a conda-forge version of dioptas. You can add the conda-forge channel to your conda distribution and then install dioptas via conda should be working correctly.

conda config --add channels conda-forge
conda install dioptas

Running the Program from source

In order to run the program from source, the easiest way is to use the uv package manager. Clone the repository from github and navigate to the repository:

git clone https://github.com/Dioptas/Dioptas.git
cd Dioptas

Note: This will clone the develop branch by default, which contains the latest development version. If you want to use the latest stable release instead, switch to the main branch after cloning:

git checkout main

Install uv and the dependencies by running:

python -m pip install uv
uv sync

This will create a new environment with all the required python packages in .venv.

Afterward the program can be started by running:

uv run dioptas

In order to run the program without uv, you need to install the required packages yourself. The packages are listed in the file pyproject.toml. The program can then be started by running:

python run.py

Scripting API

Dioptas can also be used as a Python library for headless integration from scripts and Jupyter notebooks. Set up your experiment in the GUI, save a .dio project file, then use it in code:

from dioptas.pipeline import Pipeline

# Load full setup (calibration, mask, corrections, etc.) from a project file
p = Pipeline.from_project("experiment.dio")

# Override the mask if needed
p.load_mask("new_beamstop.mask")

# Integrate a single image
pattern = p.integrate("sample_001.tiff")
pattern.save("sample_001.xy")

# Batch integrate with a glob pattern
patterns = p.integrate_batch("data/sample_*.tif")

See the scripting API documentation for the full reference.