wannier90 is a well-established package to construct maximally-localied Wannier functions (MLWFs) and perform MLWF-based analysis. wannier90 can be used in the library mode via pyWannier90 in conjunction with an ab initio code (e.g., PySCF, VASP)

• pyWannier90 is now available for wannier90 community, check it out here.
• pyWannier90 only supports wannier90-3.0.0 from now on.

• PySCF > 1.5
• VASP via the MCU package

• If you would like to construct MLWFs from a PySCF calcultion.
• pyWannier90 can construct MLWFs from a WAVECAR containing plane-wave coefficients. Hence, only one VASP calculation is needed to produce WAVECAR and no special compilation for VASP. VASP has its own interface (pw2wannier90.x) and must be compiled with this function turned on. However, anytime one call wannier90 (for example using different initial guess), a SCF must be run. This is quite expensive and unneccessary.

• Topological analysis using MLWFs