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)
# 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()
self.plotter.get_elt_projected_plots_color()
self.plotter.get_projected_plots_dots({'Cu': ['d', 's'], 'O': ['p']})
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)
# 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()
self.plotter.get_elt_projected_plots_color()
self.plotter.get_projected_plots_dots({'Cu': ['d', 's'], 'O': ['p']})
def plot_orb_projected_bands(orbitals, fmt='pdf', ylim=(-5, 5)):
"""
Plot a separate band structure for each orbital of each element in
orbitals.
Args:
orbitals (dict): dictionary of the form
{element: [orbitals]},
e.g. {'Mo': ['s', 'p', 'd'], 'S': ['p']}
ylim (tuple): minimum and maximum energies for the plot's
y-axis.
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
vasprun = Vasprun('vasprun.xml', parse_projected_eigen=True)
bs = vasprun.get_band_structure('KPOINTS', line_mode=True)
bspp = BSPlotterProjected(bs)
ax = bspp.get_projected_plots_dots(orbitals, ylim=ylim).gcf().gca()
ax.set_xticklabels([r'$\mathrm{%s}$' % t for t in ax.get_xticklabels()])
ax.set_yticklabels([r'$\mathrm{%s}$' % t for t in ax.get_yticklabels()])
if fmt == "None":
return ax
else:
plt.savefig('orb_projected_bands.{}'.format(fmt))
plt.close()
def plot_orb_projected_bands(orbitals, fmt='pdf', ylim=(-5, 5)):
"""
Plot a separate band structure for each orbital of each element in
orbitals.
Args:
orbitals (dict): dictionary of the form
{element: [orbitals]},
e.g. {'Mo': ['s', 'p', 'd'], 'S': ['p']}
ylim (tuple): minimum and maximum energies for the plot's
y-axis.
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
vasprun = Vasprun('vasprun.xml', parse_projected_eigen=True)
bs = vasprun.get_band_structure('KPOINTS', line_mode=True)
bspp = BSPlotterProjected(bs)
ax = bspp.get_projected_plots_dots(orbitals, ylim=ylim).gcf().gca()
ax.set_xticklabels([r'$\mathrm{%s}$' % t for t in ax.get_xticklabels()])
ax.set_yticklabels([r'$\mathrm{%s}$' % t for t in ax.get_yticklabels()])
if fmt == "None":
return ax
else:
plt.savefig('orb_projected_bands.{}'.format(fmt))
plt.close()
def plot_orb_projected_bands(orbitals, fmt="pdf", ylim=(-5, 5)):
"""
Plot a separate band structure for each orbital of each element in
orbitals.
Args:
orbitals (dict): dictionary of the form
{element: [orbitals]},
e.g. {'Mo': ['s', 'p', 'd'], 'S': ['p']}
ylim (tuple): minimum and maximum energies for the plot's
y-axis.
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
vasprun = Vasprun("vasprun.xml", parse_projected_eigen=True)
bs = vasprun.get_band_structure("KPOINTS", line_mode=True)
bspp = BSPlotterProjected(bs)
bspp.get_projected_plots_dots(orbitals, ylim=ylim).savefig("orb_projected_bands.{}".format(fmt))
plt.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]}
)
