sloth.calculators: interacting with calculators
This module is inspired from ASE. Despite the same name, here only a couple of utilities are present.
sloth.calculators.qe_xtl: Quantum ESPRESSO to XTL
Simple utility to convert Quantum ESPRESSO input files to XTL
..note:: The starting point of this code is ase.io.espresso from the Atomic Simulation Environment (ASE) package.
- sloth.calculators.qe_xtl.read_fortran_namelist(fileobj)[source]
Takes a fortran-namelist formatted file and returns appropriate dictionaries, followed by lines of text that do not fit this pattern.
- sloth.calculators.qe_xtl.f2f(value)[source]
Converts a fortran-formatted double precision number (e.g., 2.323d2) to a python float. value should be a string.
- sloth.calculators.qe_xtl.get_method(lines, line_no)[source]
Returns the method used in a given section
- sloth.calculators.qe_xtl.get_cell(lines)[source]
Returns the cell parameters from the lines of text of the espresso input file.
- sloth.calculators.qe_xtl.get_atoms(lines, n_atoms)[source]
Returns the atomic positions of the atoms as an (ordered) list from the lines of text of the espresso input file.