ThermoScreening is a program to calculate the thermochemical properties of given molecules. The aim is to create a framework to allow screening databases of molecules for their thermochemical properties.
- Clone the repository
git clone https://github.com/MolarVerse/ThermoScreening.git- Use git flow
[master] main
[develop] dev
[version tag prefix] v- Create a feature branch
git flow feature start <feature_branch>- Commit your changes to the feature branch
git add <files>
git commit -m "message"
git flow feature publish <feature_branch>- Add different engine
- Add conformer generator
- Add more tests
- Add a documentation
- Add screening framework