class BSPlotterProjectedTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
# Minimal baseline testing for get_plot. not a true test. Just checks that
# it can actually execute.
def test_methods(self):
self.plotter.get_elt_projected_plots().close()
self.plotter.get_elt_projected_plots_color().close()
self.plotter.get_projected_plots_dots({'Cu': ['d', 's'], 'O': ['p']})
self.plotter.get_projected_plots_dots_patom_pmorb(
{
'Cu': ['dxy', 's', 'px'],
'O': ['px', 'py', 'pz']
}, {
'Cu': [3, 5],
'O': [1]
})
class BSPlotterProjectedTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r",
encoding="utf-8") as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
# Minimal baseline testing for get_plot. not a true test. Just checks that
# it can actually execute.
def test_methods(self):
self.plotter.get_elt_projected_plots().close()
self.plotter.get_elt_projected_plots_color().close()
self.plotter.get_projected_plots_dots({
"Cu": ["d", "s"],
"O": ["p"]
}).close()
self.plotter.get_projected_plots_dots_patom_pmorb(
{
"Cu": ["dxy", "s", "px"],
"O": ["px", "py", "pz"]
},
{
"Cu": [3, 5],
"O": [1]
},
).close()
class BSPlotterProjectedTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
warnings.simplefilter("ignore")
def tearDown(self):
warnings.resetwarnings()
# Minimal baseline testing for get_plot. not a true test. Just checks that
# it can actually execute.
def test_methods(self):
self.plotter.get_elt_projected_plots().close()
self.plotter.get_elt_projected_plots_color().close()
self.plotter.get_projected_plots_dots({'Cu': ['d', 's'], 'O': ['p']})
self.plotter.get_projected_plots_dots_patom_pmorb(
{'Cu': ['dxy', 's', 'px'], 'O': ['px', 'py', 'pz']},
{'Cu': [3, 5], 'O': [1]}
)
#!/bin/env python3 """Alexandre Olivieri ([email protected]) Simple plot generation from the vasprun.xml and KPOINTS files.""" from pymatgen.io.vasp import BSVasprun from pymatgen.electronic_structure.plotter import BSPlotterProjected from matplotlib import pyplot as plt VRUN = BSVasprun('vasprun.xml', parse_projected_eigen=True) BS = VRUN.get_band_structure(kpoints_filename='KPOINTS', line_mode=True) BANDPLOTTER = BSPlotterProjected(BS) plot = BANDPLOTTER.get_projected_plots_dots_patom_pmorb( {'O':['p'], 'Nb':['dyz', 'dx2', 'dz2']}, {'O':['all'], 'Nb':['all']}, sum_atoms={'O':['all'], 'Nb':['all']}, sum_morbs={'O':['p']}, num_column=3 ) plot.savefig('bandstructure.pdf', dpi=1000)
