Software for generating PAW atomic datasets to be used by first-principle simulation codes
ATOMPAW is a program to be used for the generation of atomic datasets needed by first-principles simulation software based on the Projector Augmented-Wave (PAW) approach, which computes the electronic structure of materials within the Density-Functional theory. ATOMPAW produces, for a given atomic species, a set of basis and projectors functions, as well as some additional atomic data stored in a PAW dataset (text file). PAW datasets can be written in a XML file (conforming to XML-PAW standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).
ATOMPAW is a program to be used for the generation of atomic datasets needed by first-principles simulation software based on the Projector Augmented-Wave (PAW) approach, which computes the electronic structure of materials within the Density-Functional theory. ATOMPAW produces, for a given atomic species, a set of basis and projectors functions, as well as some additional atomic data stored in a PAW dataset (text file). PAW datasets can be written in a XML file (conforming to XML-PAW standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).
To install atompaw, run the following command in macOS terminal (Applications->Utilities->Terminal)
sudo port install atompaw
To see what files were installed by atompaw, run:
port contents atompaw
To later upgrade atompaw, run:
sudo port selfupdate && sudo port upgrade atompaw
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