def test_conv_table():
xx1 = ['a', 'b', 'c']
xx2 = np.array([1, 2, 3]) * np.pi
yy1 = [1, 2, 3]
yy2 = [1.2, 2.3, 3.4]
yy3 = [1.666, 2.777, 3.888]
for xx in [xx1, xx2]:
for mode in ['next', 'last']:
st1 = conv_table(xx, yy1, mode=mode)
st2 = conv_table(xx, [yy1], mode=mode)
assert st1 == st2
st1 = conv_table(xx, [yy1, yy2], mode=mode)
st2 = conv_table(xx, np.array([yy1, yy2]), mode=mode)
assert st1 == st2
st1 = conv_table(xx, [yy1, yy2, yy3], mode=mode)
st2 = conv_table(xx, np.array([yy1, yy2, yy3]), mode=mode)
assert st1 == st2
# API
conv_table(xx, [yy1, yy2, yy3], mode='last', orig=True)
def test_conv_table():
xx1 = ['a', 'b', 'c']
xx2 = np.array([1,2,3])*np.pi
yy1 = [1,2,3]
yy2 = [1.2,2.3,3.4]
yy3 = [1.666,2.777,3.888]
for xx in [xx1, xx2]:
for mode in ['next','last']:
st1 = conv_table(xx, yy1, mode=mode)
st2 = conv_table(xx, [yy1], mode=mode)
assert st1 == st2
st1 = conv_table(xx, [yy1,yy2], mode=mode)
st2 = conv_table(xx, np.array([yy1,yy2]), mode=mode)
assert st1 == st2
st1 = conv_table(xx, [yy1,yy2,yy3], mode=mode)
st2 = conv_table(xx, np.array([yy1,yy2,yy3]), mode=mode)
assert st1 == st2
# API
conv_table(xx, [yy1,yy2,yy3], mode='last', orig=True)
#!/usr/bin/python
# Print result of convergence study: differences of etot, pressure
from pwtools import sql, batch, mpl
db = sql.SQLiteDB('calc.db')
etot_fac = 1000.0/4 # eV -> meV/atom, 4 atoms
data = db.get_array("select ecutwfc,etot,pressure from calc order by ecutwfc")
print "ecutwfc, diff(etot) [meV/atom], diff(pressure) [GPa]"
print batch.conv_table(data[:,0],
[data[:,1]*etot_fac, data[:,2]],
mode='last', orig=False)
# plotting
fig,ax = mpl.fig_ax()
ax.plot(data[:,0], (data[:,1]-data[-1,1])*etot_fac, label='etot', color='b')
ax.set_ylabel('diff(etot) [meV/atom]')
ax.set_xlabel('ecutwfc [Ry]')
ax.legend()
mpl.plt.show()
#!/usr/bin/python
# Print result of convergence study: differences of etot, pressure
from pwtools import sql, batch, mpl
db = sql.SQLiteDB('calc.db')
etot_fac = 1000.0 / 4 # eV -> meV/atom, 4 atoms
data = db.get_array("select ecutwfc,etot,pressure from calc order by ecutwfc")
print("ecutwfc, diff(etot) [meV/atom], diff(pressure) [GPa]")
print(
batch.conv_table(data[:, 0], [data[:, 1] * etot_fac, data[:, 2]],
mode='last',
orig=False))
# plotting
fig, ax = mpl.fig_ax()
ax.plot(data[:, 0], (data[:, 1] - data[-1, 1]) * etot_fac,
label='etot',
color='b')
ax.set_ylabel('diff(etot) [meV/atom]')
ax.set_xlabel('ecutwfc [Ry]')
ax.legend()
mpl.plt.show()
