# thermo

**Repository Path**: pfsuo/thermo

## Basic Information

- **Project Name**: thermo
- **Description**: thermo from github
- **Primary Language**: Unknown
- **License**: MIT
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2026-04-29
- **Last Updated**: 2026-04-29

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

**Note**: `thermo` will no longer be updated. Please see the [gpyumd](https://github.com/AlexGabourie/gpyumd) package for a more up-to-date Python interface for [GPUMD](https://github.com/brucefan1983/GPUMD).

# `thermo`

This repository is a collection of structure and data processing functions geared towards calculating thermal properties from molecular dynamics simulations. The code is primarily designed to interface with [GPUMD](https://github.com/brucefan1983/GPUMD) with some supporting [LAMMPS](https://lammps.sandia.gov/) code. 

As of now, the development of the code reflects my needs as a researcher and the interface with **GPUMD** is far from complete. The code is also subject to change drastically with **GPUMD** as we determine permanant **GPUMD** features/formats. The [releases](https://github.com/AlexGabourie/thermo/releases) page identifies which **GPUMD** release corresponds to each **thermo** release.

# Documentation:

The latest version of the documentation (matches master branch) can be found here:

https://thermomd.readthedocs.io/en/latest/

Version specific documentation can be found in the release files by going to docs/build/html/. The index.html file is the root of the documentation.

# Installation:

The current version of *thermo* has been moved to Python3 recently. Please create an issue if there are any bugs.

To install the most recent version, use the following command:

pip install git+https://github.com/AlexGabourie/thermo.git

This will install all of the dependencies and the thermo package in the virtual environment.

## Installation issues:
- If pyfftw fails to install, run the following line to install it:

sudo apt-get install libfftw3-dev libfftw3-doc

- If you get an error like: 'Failed building wheel for subprocess32,' run the following:

sudo apt-get install python-dev