A library of functions for manipulating and fitting cluster expansions.
Generally organized as:
djlib/djlib: Functions and classes that are very general purpose and do not have an obvious place in other submodules.
djlib/clex: Functions associated with fitting cluster expansions
djlib/mc: Functions that are associated with managing grand canonical monte carlo calculations within CASM.
djlib/plotting: Functions that are used for plotting relevant figures. All plotting functions should be placed here.
djlib/propagation: Still in its early stage of development. Currently includes all functions associated with propagating a Bayesian ECI posterior through grand canonical monte carlo.
djlib/casmcalls: Infrequently used; rudimentary python wrapper to command line calls for casm.
djlib/vasputils: Rudimentary functions used for writing and parsing vasp files.
djlib/templates: Files for frequently used tasks such as settings files for VASP, CASM monte carlo and slurm job submission. Made to be loaded and templated.
examples/: Collection of example jupyter notebooks that demonstrate standard use cases of djlib code.