The documentation is undercooked and much of it has not been written. If you want to run the code it might be simplest to email me (Simon Hunt) at [email protected]. Alternatively, please raise issues in the repository.
The development of the code is ongoing. Each new data set we process finds new limits to the code and I am happy to fix such issues as they arise.
Installation is available through Git or via pip. In order for some of the dependencies to be compiled and installed, Microsoft Visual C++ 14.0 or greater is required. The simplest way to acquire it is to download and install "Microsoft Visual C++ Build Tools" using the following link: https://visualstudio.microsoft.com/visual-cpp-build-tools/
You can clone the repository via Git using the following command:
git clone https://github.com/ExperimentalMineralPhysics/Continuous-Peak-Fit.git
After cloning the repository, while having it as your current working directory, you can install it via pip as follows:
pip install .
Continuous-Peak-Fit can also be installed directly from PyPI using the following command:
pip install continuous-peak-fit
This should automatically install the package and its required dependencies.
Continuous-Peak-Fit can be run in a number of ways but requires an inputs file containing information about where your data files are stored as well as information of the number of peak and appropriate ranges for the fit. Example data and inputs file are available in the Example1-Fe directory from the git repository.
If using a pip install an example inputs file can be generated using the 'CPF_generate_inputs' executable or from within python using
import cpf
cpf.generate_inputs()
Fitting can then be performed using
CPF_XRD_FitPattern <inputs_file> from the command line
or from within python
import cpf
cpf.XRD_FitPattern.execute(settings_file=<inputs_file>)