def test_plot_dis():
spp = kpath.SpecialPointsPath(ks=np.array([[0,0,0], [.5,0,0], [.7,0,0]]),
ks_frac=np.array([[0,0,0], [.55,0,0], [.77,0,0]]),
symbols=['A','B', 'C'])
path_norm = np.linspace(0,1,100)
nfreq = 5
freqs = np.random.rand(100, nfreq)
try:
print os.environ['DISPLAY']
fig1,ax1,axdos1 = kpath.plot_dis(path_norm, freqs, spp,
show_coords='cart')
assert axdos1 is None
fig2,ax2 = mpl.fig_ax()
kpath.plot_dis(path_norm, freqs, spp, ax=ax2, show_coords='frac')
lines1 = ax1.get_lines()
lines2 = ax2.get_lines()
for idx in range(nfreq):
x1 = lines1[idx].get_xdata()
x2 = lines2[idx].get_xdata()
y1 = lines1[idx].get_ydata()
y2 = lines2[idx].get_ydata()
assert (x1 == x2).all()
assert (y1 == y2).all()
faxis = np.linspace(freqs.min(), freqs.max(), 30)
dos = np.array([faxis, np.random.rand(len(faxis))]).T
fig3,ax3,ax3dos = kpath.plot_dis(path_norm, freqs, spp, dos=dos,
show_coords=None)
# plot 90 rotated -> x and y swapped
assert (ax3dos.get_lines()[0].get_xdata() == dos[:,1]).all()
assert (ax3dos.get_lines()[0].get_ydata() == dos[:,0]).all()
except KeyError:
tools.skip("no DISPLAY environment variable, skipping test")
def test_plot_dis():
spp = kpath.SpecialPointsPath(ks=np.array([[0, 0, 0], [.5, 0, 0],
[.7, 0, 0]]),
ks_frac=np.array([[0, 0, 0], [.55, 0, 0],
[.77, 0, 0]]),
symbols=['A', 'B', 'C'])
path_norm = np.linspace(0, 1, 100)
nfreq = 5
freqs = np.random.rand(100, nfreq)
try:
print(os.environ['DISPLAY'])
fig1, ax1, axdos1 = kpath.plot_dis(path_norm,
freqs,
spp,
show_coords='cart')
assert axdos1 is None
fig2, ax2 = mpl.fig_ax()
kpath.plot_dis(path_norm, freqs, spp, ax=ax2, show_coords='frac')
lines1 = ax1.get_lines()
lines2 = ax2.get_lines()
for idx in range(nfreq):
x1 = lines1[idx].get_xdata()
x2 = lines2[idx].get_xdata()
y1 = lines1[idx].get_ydata()
y2 = lines2[idx].get_ydata()
assert (x1 == x2).all()
assert (y1 == y2).all()
faxis = np.linspace(freqs.min(), freqs.max(), 30)
dos = np.array([faxis, np.random.rand(len(faxis))]).T
fig3, ax3, ax3dos = kpath.plot_dis(path_norm,
freqs,
spp,
dos=dos,
show_coords=None)
# plot 90 rotated -> x and y swapped
assert (ax3dos.get_lines()[0].get_xdata() == dos[:, 1]).all()
assert (ax3dos.get_lines()[0].get_ydata() == dos[:, 0]).all()
except KeyError:
tools.skip("no DISPLAY environment variable, skipping test")
rules,
conv=True,
mode='txt')
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" %matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points, ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig,ax = kpath.plot_dis(kpath.get_path_norm(ks_path), freqs, sp, marker='', ls='-', color='k')
# QE 5.x
##d = np.loadtxt(matdyn_freq_fn + '.gp')
##fig,ax = kpath.plot_dis(d[:,0], d[:,1:], sp, marker='', ls='-', color='k')
# if needed
#ax.set_ylim(...)
#mpl.plt.show()
mpl.plt.savefig('1.pdf')
# Band jumps at Gamma
# -------------------
# Either use many points in kpath() or split sp_points in two sets: sp_points_1
# = something--Gamma and sp_points_2=Gamma--something_else. Do the whole
common.file_write(matdyn_in_fn, txt)
common.system("gunzip q2r.fc.gz; matdyn.x < %s; gzip q2r.fc" % matdyn_in_fn)
# parse matdyn output and plot
# define special points path, used in plot_dis() to plot lines at special
# points and make x-labels
sp = kpath.SpecialPointsPath(ks=sp_points,
ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
fig, ax = kpath.plot_dis(kpath.get_path_norm(ks_path),
freqs,
sp,
marker='',
ls='-',
color='k')
# QE 5.x
##d = np.loadtxt(matdyn_freq_fn + '.gp')
##fig,ax = kpath.plot_dis(d[:,0], d[:,1:], sp, marker='', ls='-', color='k')
# if needed
#ax.set_ylim(...)
#mpl.plt.show()
mpl.plt.savefig('1.pdf')
# Band jumps at Gamma
# -------------------
ks_frac=sp_points_frac,
symbols=sp_symbols)
# QE 4.x, 5.x
# ks is the coordinates of kpoints and the freqs is the frequencies for each band
ks, freqs = pwscf.read_matdyn_freq(matdyn_freq_fn)
print(type(sp))
print(dir(sp))
print(sp.path_norm)
ylim = (-10, 1000)
#print(dir(sp_points))
fig, ax, t = kpath.plot_dis(kpath.get_path_norm(ks_path),
freqs,
sp,
marker='',
ls='-',
color='blue',
ylim=ylim) #t after 'ax,' was added by ywfang
nrm = sp.path_norm
print('nrm is', nrm)
print(type(nrm))
ax.vlines(nrm, ylim[0], ylim[1], color='k', linestyle='--')
ax.hlines(y=0, xmin=nrm[0], xmax=nrm[-1], color='red')
ax.set_ylim(list(ylim))
# QE 5.x
##d = np.loadtxt(matdyn_freq_fn + '.gp')
##fig,ax = kpath.plot_dis(d[:,0], d[:,1:], sp, marker='', ls='-', color='k')
# if needed
#ax.set_ylim(...)