The following changes have been performed to the code:
Added the scipy version of the phase-correction algorithm (very fast and works based on sparse matrices)
Changed the step3 that works only based on scipy.sparse matrices, no global variables are used anymore
Added some other functions to facilitate the work with scipy.sparse matrices, these functions are added in data_conv.py and step4.py for transformation between Libra data types and npz file formats
Generalized the interface for DFT calculations (both restricted and unrestricted spin calculations) as well as xTB
Edited the unit test for make_active_space function
Edited some functions names to more general names
Just one example of the find_executable was added from previous commits in the last weeks but we can extend it to other parts of the code if good enough
The following changes have been performed to the code:
data_conv.pyandstep4.pyfor transformation between Libra data types and npz file formatsmake_active_spacefunctionfind_executablewas added from previous commits in the last weeks but we can extend it to other parts of the code if good enough