xrdfit
xrdfit: A Python package for fitting synchrotron X-ray diffraction spectra - Published in JOSS (2020)
Science Score: 95.0%
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 1 DOI reference(s) in JOSS metadata -
✓Academic publication links
Links to: zenodo.org -
✓Committers with academic emails
1 of 3 committers (33.3%) from academic institutions -
○Institutional organization owner
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✓JOSS paper metadata
Published in Journal of Open Source Software
Keywords from Contributors
Scientific Fields
Repository
Fitting of peaks from SXRD experiment for single and dual-phase Zr and Ti alloys.
Basic Info
- Host: GitHub
- Owner: LightForm-group
- License: gpl-3.0
- Language: Jupyter Notebook
- Default Branch: master
- Homepage: https://xrdfit.readthedocs.io/en/latest/
- Size: 30.4 MB
Statistics
- Stars: 8
- Watchers: 6
- Forks: 12
- Open Issues: 1
- Releases: 8
Metadata Files
README.md
Introduction
xrdfit is a Python package for fitting the diffraction peaks in synchrotron X-ray diffraction (SXRD) and XRD spectra. It is designed to be an easy to use tool for quick analysis of spectra. Features are included for automating fitting over many spectra to enable tracking of peaks as they shift throughout an experiment. xrdfit uses the Python module lmfit for the underlying fitting. xrdfit is designed to be accessible for all researchers who need to process SXRD spectra and so does not require a detailed knowledge of programming or fitting.
Installation
To install as a Python module, type
python -m pip install xrdfit
from the root directory. For developers, you should install in linked .egg mode using
python -m pip install -e .
If you are using a Python virtual environment, you should activate this first before using the above commands.
Documentation
Documentation including an API reference is provided at: https://xrdfit.readthedocs.io/en/latest/
The majority of the documentation is provided as example driven interactive Jupyter notebooks. These are included along with the source code in the "tutorial notebooks" folder. If this package was downloaded from pip, the source can be found on GitHub: https://github.com/LightForm-group/xrdfit
Try it out
You can try out xrdfit directly in your browser with Binder by clicking here.
Note that Tutorial Notebook 4 will not run correctly in Binder as it requires the download of a supplementary dataset which is not included in the source repository due to its size.
Compatibility
The latest version of xrdfit was tested with Python version 3.10. The minimum required Python version is 3.7.
Required libraries
This module uses the Python libraries: * NumPy * matplotlib * pandas * dill * tqdm * SciPy * lmfit
The following libraries are required to use the tutorial documentation workbooks: * Jupyter
Owner
- Name: LightForm
- Login: LightForm-group
- Kind: organization
- Email: lightform@manchester.ac.uk
- Location: Manchester, UK
- Website: lightform.org.uk
- Repositories: 18
- Profile: https://github.com/LightForm-group
LightForm EPSRC Programme Grant
JOSS Publication
xrdfit: A Python package for fitting synchrotron X-ray diffraction spectra
Authors
The University of Manchester, UK
The University of Manchester, UK
Editor
Jeff Gostick
Tags
crystallography x-ray diffraction synchrotron material structure peak fitting data analysisGitHub Events
Total
- Issues event: 1
- Fork event: 1
Last Year
- Issues event: 1
- Fork event: 1
Committers
Last synced: 7 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Peter Crowther | 1****t | 198 |
| Christopher Daniel | c****l@m****k | 19 |
| dependabot[bot] | 4****] | 2 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 56
- Total pull requests: 3
- Average time to close issues: about 2 months
- Average time to close pull requests: 7 months
- Total issue authors: 10
- Total pull request authors: 2
- Average comments per issue: 1.45
- Average comments per pull request: 0.67
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 2
Past Year
- Issues: 1
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 1
- Pull request authors: 0
- Average comments per issue: 0.0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- merrygoat (37)
- mikapfl (5)
- christopher-daniel (4)
- JQFonseca (3)
- KedoKudo (2)
- DanielDosSantosAvila (1)
- jack2333 (1)
- KoziolAd (1)
- joerivan (1)
- schooft (1)
Pull Request Authors
- dependabot[bot] (2)
- Mats-Student-Olie (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 32 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 6
- Total maintainers: 1
pypi.org: xrdfit
Automated fitting of XRD peaks using Pseudo-Voight fits
- Homepage: https://github.com/LightForm-group/xrdfit
- Documentation: https://xrdfit.readthedocs.io/
- License: GNU General Public License v3 (GPLv3)
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Latest release: 1.3.0
published almost 3 years ago
Rankings
Maintainers (1)
Dependencies
- PyYAML *
- dill *
- ipywidgets *
- lmfit *
- matplotlib *
- notebook *
- numpy *
- pandas *
- tqdm *
- dill *
- ipywidgets *
- lmfit *
- matplotlib *
- notebook *
- numpy *
- pandas *
- tqdm *