I've broken up a lot of code in AbinitCalculation into much more manageable functions.
In general, I've tried to make the logic more robust and maintainable and have simplified the way we deal with input and output files.
To go along with this, I've added support for various ABINIT command line flags, improved the logic for retrieving files, and implemented tests for both of these things.
I also added in a naïve parser of the band structure from the GSR netCDF4 output.
Still to be done is to verify that the restart logic works and to add support for k-point paths / manually defined k-points.
I've broken up a lot of code in
AbinitCalculationinto much more manageable functions. In general, I've tried to make the logic more robust and maintainable and have simplified the way we deal with input and output files.To go along with this, I've added support for various ABINIT command line flags, improved the logic for retrieving files, and implemented tests for both of these things.
I also added in a naïve parser of the band structure from the GSR netCDF4 output.
Still to be done is to verify that the restart logic works and to add support for k-point paths / manually defined k-points.