sagar.io package

Subpackages

• sagar.io.tests package
  • Submodules
  • sagar.io.tests.test_ase module
  • sagar.io.tests.test_vasp module
  • sagar.io.tests.test_xyz module
  • Module contents

Submodules

sagar.io.ase module

sagar.io.vasp module

sagar.io.xyz module

sagar.io.xyz.read_vasp(filename='XYZ')

Import filename with .xyz suffix

parameter: filename: string, the filename

return: Molecule object.

sagar.io.xyz.write_vasp(mol, filename='XYZ', suffix='.xyz', long_format=True)

write xyz type into file. always write atoms sorted xyz file.

parameters:

mol: Molecule object, the Molecule that you wanna write into xyz. filename: string, filename of output file, default=’XYZ’ suffix: string, suffix of filename, default=’.xyz’ long_format: bool, if True format %.16f will be write, else %.6f ref: https://gitlab.com/ase/ase/blob/master/ase/io/vasp.py

if optional parameters (filename and suffix) are not set, the filename will be ‘XYZ.xyz’

Module contents