JCPDSTools

A Python application for creating and editing JCPDS files for PeakPo.

Main features include:

• Convert a CIF to JCPDS
• Convert a DIOPTAS JCPDS to PeakPo JCPDS
• Edit existing JCPDS files
• Check JCPDS files for possible errors

Required packages

• PeakPo

How to install

JCPDSTools works with PeakPo. It is recommended to create a dedicated conda environment and install PeakPo.

conda create -n pkpo793 python=3.11 -y

conda activate pkpo793

pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple PeakPo==7.9.3

Then install JCPDSTools.

pip install jcpdstools

How to run

jcpdstools

or

python -m jcpdstools

How to download executables (old version)

See this Google Drive folder.

Where to get CIF files

CIF files for a wide range of materials can be downloaded from online 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 an unknown phase:

• Crystal lattice - Structures

How to cite

S.-H. Shim (2022). JCPDSTools: A Python app for creating, converting, and revising high-pressure diffraction information files. Zenodo. https://doi.org/10.5281/zenodo.6349449