Welcome to DebyeCalculator
! This is a simple tool for calculating the scattering intensity
DebyeCalculator
requires Python version >=3.7, <3.12. If needed, create an environment with any of these Python versions:
conda create -n debyecalculator_env python=3.9
conda activate debyecalculator_env
Before installing the DebyeCalculator
package, ensure that you have PyTorch installed. Follow the instructions on the official PyTorch website to install the appropriate version for your system: PyTorch Installation Guide.
NOTE: Installing an earlier version of PyTorch (<=1.13.1) will be necessary if you're running Python 3.7, since the latest PyTorch version requires Python 3.8 or higher.
Install with pip
Run the following command to install the DebyeCalculator package. (Requires: Python >=3.7, <3.12)
pip install debyecalculator
Clone the repo
git clone https://github.com/FrederikLizakJohansen/DebyeCalculator.git
Run the following command to install the DebyeCalculator package. (Requires: Python >=3.7, <3.12)
python -m pip install .
To ensure that the installation is set up correctly and your environment is ready to go, we recommend running the included unit tests.
First, make sure you have pytest installed. If not, you can install it using:
pip install pytest
After installing the package, open a terminal or command prompt and navigate to the root directory of the package. Then run the following command to execute the tests:
pytest
The DebyeCalculator
package supports GPU acceleration using PyTorch with CUDA. Follow these steps to enable GPU support:
After installing PyTorch with CUDA, you can check if your GPU is available by running the following code snippet in a Python environment:
import torch
print("CUDA available:", torch.cuda.is_available())
When creating an instance of DebyeCalculator, you can specify the device as 'cuda' to utilize GPU acceleration:
from debyecalculator import DebyeCalculator
calc = DebyeCalculator(device='cuda')
Follow the instructions in our Interactive Google Colab notebook and try to play around.
IMPORTANT: CHANGES TO INTERACTIVE MODE AS OF JANUARY 2024 (DebyeCalculator version >=1.0.5) In the lastest version of DebyeCalculator, we are unfortunately experiences some issues with Google Colab that does not allow the package to display the interact() widget. If you experience any related issues, please refer to this statement for further clarification and workarounds.
from debyecalculator import DebyeCalculator
import torch
# Initialise calculator object
calc = DebyeCalculator(qmin=1.0, qmax=8.0, qstep=0.01)
# Define structure sources
xyz_file = "some_path/some_file.xyz"
cif_file = "some_path/some_file.cif"
structure_tuple = (
["Fe", "Fe", "O", "O"],
torch.tensor(
[[0.5377, 0.7068, 0.8589],
[0.1576, 0.1456, 0.8799],
[0.5932, 0.0204, 0.6759],
[0.6946, 0.4114, 0.4869]]
))
# Print object to view all parameters
print(calc)
## [OUTPUT] DebyeCalculator{'qmin': 1.0, 'qmax': 8.0, 'qstep': 0.01, 'rmin': 0.0, 'rmax': 20.0, ...}
# Calculate Powder (X-ray) Diffraction from XYZ-file
Q, I = calc.iq(structure_source=xyz_file)
# Calculate Powder (X-ray) Diffraction from CIF
Q, I = calc.iq(structure_source=cif_file, radii=5) # radii is the radius of the particle in Å
# Calculate Powder (X-ray) Diffraction from Tuple
Q, I = calc.iq(structure_source=structure_tuple)
# Update parameters for Small Angle (Neutron) Scattering
calc.update_parameters(qmin=0.0, qmax=3.0, qstep=0.01, radiation_type="neutron")
# Calculate Small Angle (Neutron) Scattering
Q, I = calc.iq(structure_source=xyz_file)
# Update parameters for Total Scattering with Pair Distribution Function analysis
calc.update_parameters(qmin=1.0, qmax=30.0, qstep=0.1, radiation_type="xray")
# Calculate Pair Distribution Function
r, G = calc.gr(structure_source=xyz_file)
.....
# Create a mask for oxygen atoms
mask = [atom == "O" for atom in structure_tuple[0]]
# Apply the mask to the structure_tuple
structure_tuple = (
[atom for atom, m in zip(structure_tuple[0], mask) if m],
structure_tuple[1][mask]
)
# Calculate Pair Distribution Function
r_partial, Gr_partial = calc.gr(structure_source=structure_tuple)
See the docs folder.
Frederik L. Johansen1, 2
Andy S. Anker1
1 Department of Chemistry & Nano-Science Center, University of Copenhagen, Denmark
2 Department of Computer Science, University of Copenhagen, Denmark
Should there be any questions, desired improvements or bugs please contact us on GitHub or through email: frjo@di.ku.dk and ansoan@dtu.dk.
If you use our code or our results, please consider citing our paper. Thanks in advance!
@article{Johansen_anker2024debye,
title={A GPU-Accelerated Open-Source Python Package for Calculating Powder Diffraction, Small-Angle-, and Total Scattering with the Debye Scattering Equation},
author={Frederik L. Johansen, Andy S. Anker, Ulrik Friis-Jensen, Erik B. Dam, Kirsten M. Ø. Jensen, Raghavendra Selvan},
journal={Journal of Open Source Software},
year={2024},
issn={2475-9066},
issue={94},
url={"https://joss.theoj.org/papers/10.21105/joss.06024"},
doi={10.5281/zenodo.10659528}
We welcome contributions to our software! To contribute, please follow these steps:
- Fork the repository.
- Make your changes in a new branch.
- Submit a pull request.
We'll review your changes and merge them if they meet our quality standards, including passing all unit tests. To ensure that your changes pass the unit tests, please run the tests locally before submitting your pull request. You can also view the test results on our GitHub repository using GitHub Actions.
If you encounter any issues or problems with our software, please report them by opening an issue on our GitHub repository. Please include as much detail as possible, including steps to reproduce the issue and any error messages you received.
If you need help using our software, please reach out to us on our GitHub repository. We'll do our best to assist you and answer any questions you have.
[1] Waasmaier, D., & Kirfel, A. (1995). New analytical scattering-factor functions for free atoms and ions. Acta Crystallographica Section A, 51(3), 416–431. https://doi.org/10.1107/S0108767394013292