DependenciesΒΆ

You have already seen the graphs. Pretty much self-explanatory. Think of them in terms of data flow.

One funny aside. Not all dependencies are alike.

from ase.build import bulk

from asr.relax import main as relax
from asr.gs import main as gs

atoms = bulk('Ag')

relaxrecord = relax(atoms, calculator=dict(name='emt'))
relaxed_atoms = relaxrecord.result.atoms

gsrecord = gs(relaxed_atoms,
              calculator=dict(name='gpaw', precision='low', txt=None))
../../../_images/deps_graph4.svg

The same behaviour can be obtained at the command line:

$ ase build Ag unrelaxed.json -x fcc

$ asr run "relax --calculator name='emt'" | asr run "gs --atoms stdin.result.atoms --calculator name='gpaw',precision='low',txt=None"