PORosity Evaluation tool
Main developer:
- Kai Trepte
Sidekick:
- Sebastian Schwalbe
Coding language: FORTRAN
To compile the code, go to the src directory and type
make
To run the code, go to the run folder. The file run.sh includes three options
- porE: This is the standard code. Includes OSA, and the standard GPA
- porE_subgrid: A modified version of the GPA (GPA_sub-grid). Includes OSA as well.
- get_PSD: Analyze the PSD in any MOF. One needs to be careful with choosing proper numerical parameters
Just uncomment the corresponding line in run.sh and comment out the others. Type
Usage
./run.sh
and follow the screen prompts.
Limitations: Some elements regarding their vdW radii are not implemented yet.
More will be done in the future.