Is your feature request related to a problem? Please describe.
It would be really great to have a tool to calculate the thermal expansion coefficient based on PQ energy files. Furthermore, this tool could be easily converted in a command line tool, via the general CLI interface of PQAnalysis.
Describe the solution you'd like
I would prepare a general function that can be possibly enhanced in the future to include different strategies of how to calculate for example the numerical differentiation applied in the calculation. But as a first feature the standard approach would be sufficient.
Is your feature request related to a problem? Please describe. It would be really great to have a tool to calculate the thermal expansion coefficient based on
PQenergy files. Furthermore, this tool could be easily converted in a command line tool, via the general CLI interface ofPQAnalysis.Describe the solution you'd like I would prepare a general function that can be possibly enhanced in the future to include different strategies of how to calculate for example the numerical differentiation applied in the calculation. But as a first feature the standard approach would be sufficient.