If we've got lots of temperatures and pressures the plots become very messy. We need some way to filter exactly what we plot. But what happens if we have temperatures every 25K and we want to plot every 30K (so the points don't overlap the plotting values) - we don't know what's in the .castep files until we have parsed them... Some thought needed about how the command line options should work.
We also need a way to set a maximum and minimum pressure / volume on the plots (and maybe limit the temperature, so we can zoom in on areas of interest.
Finally, it would be nice to exclude some data from the fitting, if it steps over a phase transition, for example.
If we've got lots of temperatures and pressures the plots become very messy. We need some way to filter exactly what we plot. But what happens if we have temperatures every 25K and we want to plot every 30K (so the points don't overlap the plotting values) - we don't know what's in the .castep files until we have parsed them... Some thought needed about how the command line options should work.
We also need a way to set a maximum and minimum pressure / volume on the plots (and maybe limit the temperature, so we can zoom in on areas of interest.
Finally, it would be nice to exclude some data from the fitting, if it steps over a phase transition, for example.