JCPDSTools
A python application for creating and editing JCPDS files for PeakPo.
Major functions include:
- Convert a CIF to JCPDS
- Convert a DIOPTAS JCPDS to PeakPo JCPDS
- Edit existing JCPDS
- Examine possible errors on JCPDS
Required packages
pymatgenversion 2019.4.11 or laterpeakpo(used as the defaultds_jcpdsbackend)
How to install
mkdir JCPDSTools
cd JCPDSTools
git clone https://github.com/SHDShim/JCPDSTools.git .
python -m pip install .
How to run
jcpdstools
# or
python -m jcpdstools
How to download executables
Check my google drive folder
Where to get CIF files
CIF files for a wide range of materials can be downloaded from web databases, such as:
- American Mineralogist Crystal Structure Database
- Materials Project
- Crystallography Open Database
- Crystallographic and Crystallochemical Database for Minerals and their Structural Analogues
The website below is useful if you have unknown phase.
How to cite
S.-H. Shim (2022) JCPDSTools - A python app for creating, converting, and revising high-pressure diffraction information file. Zenodo. https://doi.org/10.5281/zenodo.6349449
1 maintainer
Metadata
1 maintainer
Release files for jcpdstools 0.1.5
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| jcpdstools-0.1.5-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 169.0 kB
Release files / jcpdstools-0.1.5.tar.gz
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Release files / jcpdstools-0.1.5-py3-none-any.whl
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| Tags | Python 3 |
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