Codes created and maintained by: Nate Abraham and Michael Shirts; Shirts Group; Department of Chemical and Biological Engineering; University of Colorado Boulder
Currently, all lattice dynamic codes are designed to run for a desired temperature range and a single pressure.
Supported Programs:
- Tinker Molecular Modeling: Our code assumes that the Tinker binaries are callable without a direct path given
- Test systems: We have provided two funcitons to compute the lattice energy and wavenumbers. More information can be found in Test_Systems/Test/0README.md.
Additional packages to install
Running the scripts:
- Contained in this directory, is an input.py file containing all of the user specified options. Move a copy of this input file to another directory containing the coordinate file (and parameter file).
- Make necessary changes to the input file. Most of the settings have already been tuned for the best results, for a large subset of molecules and shouldn't need to be changed.
- To run the lattice dynamic calculation, in the command line of the working directory type: Run_LatticeDynamics.py -i input.inp If you want to re-run the script and remove all files from a previous run add the flag '-D', as so: Run_LatticeDynamics.py -i input.inp -D
Scripts:
- ThermodynamicProperties.py: Contains functions to calculate individual properties for lattice dynamics. Cleaned up from previous version and seperates a lot of functions.
- Wavenumbers.py: Contains all wavenumber functions.
- Expand.py: Contains functions to expand unit cells or determine the local gradient of thermal expansion.
- input.py: General input file with flags for user inputs and runs the general lattice dynamic script at the end. 'python input.py' will run the main code as long as Run_LatticeDynamics.py is callable from the current directory.
- Run_LatticeDynamics.py: main code to call subroutines and functions and output properties.