Matt Cliffe
Matt Cliffe
It would be particularly useful to set it up to calculate a D(r) (RMCProfile) or G(r) (PDFGui) pattern, to directly compare with experiment.
Works great! It is case sensitive which seems odd, but the dynamic finding of the gravatar makes this less on an issue.
This might be the same issue, but if you put in the chemical formula section (NH4)2(SO4) it renders as NH$_4$SO$_4$ - this is pretty important for molecular stuff. Might be...
This package might help: https://pypi.org/project/chemformula/#:~:text=Description-,ChemFormula%20is%20a%20Python%20class%20for%20working%20with%20chemical%20formulas,4%E2%8B%85H2O. Doesn't do variable occupancy - I guess it depends what is required.
Is there any reason not to make the starting material a sample itself?
Ok - fair enough. I guess if you're making it, most of the time it won't have a SDS and you won't be having it as a generic, but if...
The camera also doesn't seem to work on Mac laptops at all (the buttons are obscured)
This would be useful to have (sometimes the ids or chemical names are long)
I think the ability to adjust column widths would be valuable or at least smarter choices of width would be good (related to @jdbocarsly 's point 3). This is true...
This would be really helpful, particularly if it could calculate a PXRD (PND?!) pattern for the phase. I'm happy to help with any of the calculation side of things.