jcpdstools 0.1.5

A PyQt tool for creating and editing JCPDS files for PeakPo.

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

• pymatgen version 2019.4.11 or later
• peakpo (used as the default ds_jcpds backend)

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.

• Crystal lattice - Structures

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