Fixed examples -- they were using k-shifts, which are unsupported
Added default input and output file names to AbinitCalculation which makes inputcat and outputcat commands much nicer to use
Added some new blocked keywords related to k-points and structure information to AbinitCalculation
Added an output_structure output to AbinitCalculations which aren't doing any structural relaxation because the abipy.core.Structure.abi_sanitize method often significantly changes the input structure (even the number of atoms)
AbinitCalculation
which makesinputcat
andoutputcat
commands much nicer to useAbinitCalculation
output_structure
output toAbinitCalculation
s which aren't doing any structural relaxation because theabipy.core.Structure.abi_sanitize
method often significantly changes the input structure (even the number of atoms)