Structure maker by protype and elemental substitution; Robust 0 K equilibrium volume optimization; Robust 0 K energy-volume curve optimization; Quasiharmonic phonon calculation; Born effective charge calculation; Elastic constant calculations. MongoDB database management Thermodynamic calculations and figure ...
setup.cfg First commit of AQME Jan 21, 2022 setup.py 1. Fix TD-DFT in QCORR Feb 13, 2024 Repository files navigation README License Documentation Full documentation with installation instructions, technical details and examples can be found in Read the Docs. Don't miss out the latest hands...
Tools & Home Improvement Raw Materials Maintenance, Repair & Operations
PyProcar is used as a support package to find the wannier window of the correlated orbitals. It's not necessary to be installed for DMFTwDFT. PyChemia is required for the Python 3 version of the code which is still under development. For the Python 2 version this is not required. ...