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]
})
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_elt_projected_bands(ylim=(-5, 5), fmt="pdf"):
"""
Plot separate band structures for each element where the size of the
markers indicates the elemental character of the eigenvalue.
Args:
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_elt_projected_plots(ylim=ylim).savefig("elt_projected_bands.{}".format(fmt))
plt.close()
def plot_elt_projected_bands(ylim=(-5, 5), fmt='pdf'):
"""
Plot separate band structures for each element where the size of the
markers indicates the elemental character of the eigenvalue.
Args:
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_elt_projected_plots(ylim=ylim).savefig(
'elt_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]}
)
def plot_elt_projected_bands(ylim=(-5, 5), fmt='pdf'):
"""
Plot separate band structures for each element where the size of the
markers indicates the elemental character of the eigenvalue.
Args:
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_elt_projected_plots(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('elt_projected_bands.{}'.format(fmt))
plt.close()
#Element_dos = dosplotter.add_dos('Element DOS',element_dos)
#Element_spd_dos = dosplotter.add_dos('Element_spd DOS',element_spd_dos)
dos_dict = {
'Total DOS': tdos,
'Integrated DOS': idos
} #'Partial DOS':pdos,'spd DOS':spd_dos,'Element DOS':element_dos}#'Element_spd DOS':element_spd_dos
add_dos_dict = dosplotter.add_dos_dict(dos_dict)
get_dos_dict = dosplotter.get_dos_dict()
#dos_plot = dosplotter.get_plot()
##dosplotter.save_plot("MAPbI3_dos",img_format="png")
##dos_plot.show()
bsplotter = BSPlotter(bs)
bsplotterprojected = BSPlotterProjected(bs)
bs_plot_data = bsplotter.bs_plot_data()
#bs_plot = bsplotter.get_plot()
#bsplotter.save_plot("MAPbI3_bs",img_format="png")
#bsplotter.show()
ticks = bsplotter.get_ticks()
#print ticks
bsdos = BSDOSPlotter(
tick_fontsize=10,
egrid_interval=20,
legend_fontsize=28,
dos_projection="orbitals",
bs_legend=None,
fig_size=(110, 85)) #bs_projection="HPbCIN",dos_projection="HPbCIN")
#projected_plots_dots = bsplotterprojected.get_projected_plots_dots({'Pb':['s','p'],'I':['s','p']})
elements = bsplotterprojected.get_elt_projected_plots(vbm_cbm_marker=True)
bds = bsdos.get_plot(bs, cdos)
bsplotter.plot_brillouin()
