- Before Starting
- Will need reference dG value
- Will need directory containing a subdirectory with each T,P and polymorph job in the set
- Must have pymbar installed
- Ensure that Phase_Diagram_Git is in the path and python path
- To Run
- Open phasediagram2d.py and change parameters at top
- Run python phasediagram2d.py
- Program will output
- dg1,dg2,dg2 numpy files with Gibbs free energy difference values
- ptmatrix.npy with associated pressure and temperature values for each point in dg*.npy
- ddg2,ddg3 numpy files with associated uncertainties
- Errmag, Pco and Tco.npy with coordinates of coexistence and associated error
- If you want to iterate again
- Open Tco+potential+stem.npy and Pco+potential+stem.npy to obtain T and P coordinates
- Run jobs at those coordinates
- Move new job directories into original directory
- Rerun phasediagram2d.py
- repeat