Convergence studyΒΆ

Convergence studies are now possible in a natural way (IMO)

$ mkdir converge_si_new
$ cd converge_si_new
$ ase build Si structure.json -x diamond

$ asr run "asr.gs --calculator {'name':'gpaw','mode':{'name':'pw','ecut':300},'kpts':{'density':2},'txt':None}"
$ asr run "asr.gs --calculator {'name':'gpaw','mode':{'name':'pw','ecut':400},'kpts':{'density':2},'txt':None}"

$ asr cache ls
                         name                                  parameters
            asr.gs::calculate {'atoms': Atoms(symbols='Si2', pbc=True,...
            asr.gs::calculate {'atoms': Atoms(symbols='Si2', pbc=True,...
                 asr.gs::main {'atoms': Atoms(symbols='Si2', pbc=True,...
                 asr.gs::main {'atoms': Atoms(symbols='Si2', pbc=True,...
asr.magnetic_anisotropy::main {'atoms': Atoms(symbols='Si2', pbc=True,...
asr.magnetic_anisotropy::main {'atoms': Atoms(symbols='Si2', pbc=True,...
           asr.magstate::main {'atoms': Atoms(symbols='Si2', pbc=True,...
           asr.magstate::main {'atoms': Atoms(symbols='Si2', pbc=True,...

$ asr cache ls name=asr.gs::main -f "parameters.calculator.mode.ecut result.etot:.2f"
ecut   etot
300 -11.81
400 -11.82

$ asr cache graph --draw --saveto deps_graph2.svg
../../../_images/deps_graph2.svg