Package providing programmatic access to standard pseudopotentials in solid-state calculations. In using this library the combination of a string identifier and the element symbol provides a unique and reproducible mapping to a pseudopotential file. Moreover in case the pseudopotential file happens to be missing on the computer Julia's artifact system takes care to automatically download it as needed.
For example, the following code automatically downloads the pseudopotential
file of the stringent pseudodojo pseudopotential
for LDA pseudopotentials (referred to by the identifier pd_nc_sr_lda_stringent_0.4.1_upf)
and places the full path to the downloaded pseudopotential file into the filename variable:
using PseudoLibraries
identifier = "pd_nc_sr_lda_stringent_0.4.1_upf"
library = PseudoLibrary(identifier)
filename = pseudofile(library, :Si)For a list of available identifiers see
PseudoLibraries.available_identifiers()More details on the meaning of these keys is given in the README of the PseudoLibrary repository.
Warning: The current identifiers for the pseudopotential families is planned to be overhauled. This will be a breaking change, where the minor version of the package will be bumped.