Examples

The following examples are included in the github repo in the examples directory as jupyter notebooks.

The lower-case examples go through the basic functionality of each module.

• units_example
  • The units model is taken from the pymatgen code and modified to contain more unit conversions for the STREAMM code.
• lattice_example
• structures_example
• buildingblocks_example
• forcefields_example
• resource_example
  • In this example, we will use the resource object to keep track of file locations
• calculations_example

The upper-case examples go through more advanced workflows.

Create alkyl chains and analyze using quantum chemical methods and run a MD simulation

• Project_alkyls
  • In this example, we will create alkyl chains of various lengths, run quantum chemical analysis on each and then replicate them into a simulation cell for an MD simulation

Run a simplified procedure to calculate the inter-molecular electronic coupling energies between penta-3-hexylthiophene

• P3HT_ET
  • Markdown example P3HT_ET example