PeakPo

PeakPo is a Python application for X-ray diffraction analysis of samples at high pressure and high temperature.

Major features include:

• Pressure and temperature estimation
• Phase identification
• Two-dimensional data analysis
• Visual equation-of-state fitting
• Peak fitting
• Visual unit-cell fitting
• Generation of Excel files containing all calculation results

How to install

For PeakPo 7.10.x, use a separate environment from PeakPo 7.9.x.

If you already installed PeakPo 7.9.x with pip in an environment named peakpo, rename that environment to pkpo709 first:

conda create -n pkpo709 --clone peakpo -y
conda remove -n peakpo --all -y

Then create a new environment for PeakPo 7.10.x:

conda create -n pkpo710 python=3.11 -y

Activate pkpo710:

conda activate pkpo710

Install PeakPo 7.10.x:

python -m pip install --upgrade pip
python -m pip install peakpo

Upgrading from 7.9.x to 7.10.x

PeakPo 7.9.x is based on PyQt5, while PeakPo 7.10.x is based on PyQt6.

Because of this Qt transition, do not upgrade in-place in your old 7.9.x environment. Keep 7.9.x in pkpo709, and install 7.10.x in pkpo710.

Recommended setup:

conda create -n pkpo709 --clone peakpo -y
conda remove -n peakpo --all -y
conda create -n pkpo710 python=3.11 -y
conda activate pkpo710
python -m pip install --upgrade pip
python -m pip install peakpo

Use environments like this:

conda activate pkpo709   # old 7.9.x
conda activate pkpo710   # new 7.10.x

How to upgrade

Upgrade inside the target environment:

conda activate pkpo710

python -m pip install --upgrade --upgrade-strategy eager peakpo

How to reinstall

Reinstall inside the target environment:

conda activate pkpo710

python -m pip install --force-reinstall peakpo

How to run PeakPo (pip install)

Activate the environment where peakpo is installed:

conda activate pkpo710

Run PeakPo:

peakpo

If the peakpo command is not found, run:

python -m peakpo

How to install before 7.9.x

Installation wiki page

Installation Google Slides

Where to download executables

I no longer provide executable files. You can still download previous versions from this Google Drive folder.

Where to get help

See the PeakPo wiki for detailed instructions on installation, setup, operation, and updates.

How to cite

S.-H. Shim (2017). PeakPo: A Python software package for X-ray diffraction analysis at high pressure and high temperature. Zenodo. https://doi.org/10.5281/zenodo.810199