pyDataRecognition

Preprint on arXiv

For a thorough description of the project, please see the paper by Özer et al.: https://doi.org/10.48550/arXiv.2204.00434.

Setup and installation

The following guidelines assume that the user runs a conda distribution, i.e. Anaconda or Miniconda.

Create/activate conda environment

• Create/activate new conda env by running:

  conda create -n pydatarecognition python=3
  conda activate pydatarecognition

Install dependencies

• Navigate to the main pydatarecognition directory and run:

  conda install --file requirements/run.txt
  pip install -r requirements/pip_requirements.txt

Install package

• Install the package by navigating to the main pydatarecognition directory and run:

  python setup.py install

Running the program

Directory structure

Currently, the program should be run from a directory containing the cif files. Within docs/examples, example cifs are located in the cifs/measured and cifs/calculated subdirectory, e.g., in docs/examples/cifs/measured.

Example files

Within docs/examples/powder_data, three examples on input data files are available:

• 01_Mg-free-whitlockite_wl=1.540598.txt
• 02_BaTiO3_wl=0.1665.txt
• 03_KNaLi-NbMnO3_perovskite_wl=1.5482.txt

How to run the program

With your pydatarecognition conda env activated, to get information on how to run the program type:

    pydr --help

or

  pydatarecognition -h

The program expects a syntax somewhat similar to:

  python pydatarecognition.main -i INPUTFILE --xquantity XQUANTITY --xunit XUNIT -w WAVELENGTH

For a full description, please run the program with the help flag as shown above.

Running the program for the measured data example files

Navigate to docs/examples/cifs/measured.

Running the program the first example measured data file

pydr -i ../../powder_data/01_Mg-free-whitlockite_wl=1.540598.txt --xquantity twotheta --xunit deg -w 1.540598

Running the program for the second example measured data file

pydr -i ../../powder_data/02_BaTiO3_wl=0.1665.txt --xquantity twotheta --xunit deg -w 0.1665

Running the program for the third example measured data file

pydr -i ../../powder_data/03_KNaLi-NbMnO3_perovskite_wl=1.5482.txt --xquantity twotheta --xunit deg -w 1.5482

Running the program for the calculated cif example files

Navigate to docs/examples/cifs/calculated and rerun the commands above.

Program output

Output files will be available in the _output folder created in the current working directory, i.e. docs/examples/_output.