def test_get_ase_atoms():
natoms = 10
st = crys.Structure(coords_frac=rand(natoms,3),
symbols=['H']*10,
cell=rand(3,3))
try:
import ase
st2 = crys.atoms2struct(crys.struct2atoms(st))
keys = ['natoms', 'coords', 'coords_frac', 'symbols', 'cryst_const',
'cell', 'volume', 'mass']
tools.assert_dict_with_all_types_almost_equal(\
st.__dict__,
st2.__dict__,
keys=keys,
strict=True)
# in case the test fails, use this to find out which key failed
## for kk in keys:
## print("testing: %s ..." %kk)
## tools.assert_all_types_almost_equal(st.__dict__[kk], st2.__dict__[kk])
for pbc in [True,False]:
at = st.get_ase_atoms(pbc=pbc)
assert (at.pbc == np.array([pbc]*3)).all()
at = crys.struct2atoms(st, pbc=pbc)
assert (at.pbc == np.array([pbc]*3)).all()
except ImportError:
tools.skip("cannot import ase, skipping test get_ase_atoms()")
def test_get_ase_atoms():
natoms = 10
st = crys.Structure(coords_frac=rand(natoms, 3),
symbols=['H'] * 10,
cell=rand(3, 3))
try:
import ase
st2 = crys.atoms2struct(crys.struct2atoms(st))
keys = [
'natoms', 'coords', 'coords_frac', 'symbols', 'cryst_const',
'cell', 'volume', 'mass'
]
tools.assert_dict_with_all_types_almost_equal(\
st.__dict__,
st2.__dict__,
keys=keys,
strict=True)
# in case the test fails, use this to find out which key failed
## for kk in keys:
## print("testing: %s ..." %kk)
## tools.assert_all_types_almost_equal(st.__dict__[kk], st2.__dict__[kk])
for pbc in [True, False]:
at = st.get_ase_atoms(pbc=pbc)
assert (at.pbc == np.array([pbc] * 3)).all()
at = crys.struct2atoms(st, pbc=pbc)
assert (at.pbc == np.array([pbc] * 3)).all()
except ImportError:
tools.skip("cannot import ase, skipping test get_ase_atoms()")
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_interpol2d_CloughTocher():
dd, tgt = get_test_data()
try:
from scipy.interpolate import CloughTocher2DInterpolator
inter = num.Interpol2D(dd=dd, what='ct')
assert np.allclose(inter([[-3,-4],[0,0]]), tgt,
atol=1e-1)
assert np.allclose(return_min(inter), 5.0, atol=1e-1)
dump(inter)
except ImportError:
tools.skip("couldn't import scipy.interpolate.CloughTocher2DInterpolator")
def test_ct(self):
try:
from scipy.interpolate import CloughTocher2DInterpolator
inter = num.Interpol2D(dd=self.dd, what='ct')
assert np.allclose(inter([[-3, -4], [0, 0]]), self.tgt, atol=1e-1)
assert np.allclose(return_min(inter), 5.0, atol=1e-1)
assert np.allclose(inter(self.dd.XY), self.dd.zz)
dump(inter)
except ImportError:
tools.skip(
"couldn't import scipy.interpolate.CloughTocher2DInterpolator")
def test_h5():
try:
import h5py
dct1 = \
{'/a': 'abcgs',
'/b/c/x1': 3,
'/b/c/x2': rand(2,3),
}
# writing a dct w/o leading slash will always be read back in *with*
# leading slash
dct2 = \
{'a': 'abciqo4iki',
'b/c/x1': 3,
'b/c/x2': rand(2,3),
}
for idx, dct in enumerate([dct1, dct2]):
h5fn = os.path.join(testdir, 'test_%i.h5' % idx)
io.write_h5(h5fn, dct)
read_dct = io.read_h5(h5fn)
for kk in list(read_dct.keys()):
assert kk.startswith('/')
for kk in list(dct.keys()):
key = '/' + kk if not kk.startswith('/') else kk
tools.assert_all_types_equal(dct[kk], read_dct[key])
# write mode='a', test appending
h5fn = os.path.join(testdir, 'test_append.h5')
io.write_h5(h5fn, {'/a': 1.0})
read_dct = io.read_h5(h5fn)
assert list(read_dct.keys()) == ['/a']
assert read_dct['/a'] == 1.0
# append '/b', using {'/a': 1.0, '/b': 2.0} would be an error since /a
# already exists, use mode='w' then, but this overwrites all!
io.write_h5(h5fn, {'/b': 2.0}, mode='a')
read_dct2 = io.read_h5(h5fn)
# sort(...): sort possible [/b, /a] -> [/a, /b]
assert np.sort(np.array(list(
read_dct2.keys()))).tolist() == ['/a', '/b']
assert read_dct2['/a'] == 1.0
assert read_dct2['/b'] == 2.0
# overwrite
io.write_h5(h5fn, {'/b': 22.0, '/c': 33.0}, mode='w')
read_dct3 = io.read_h5(h5fn)
assert np.sort(np.array(list(
read_dct3.keys()))).tolist() == ['/b', '/c']
except ImportError:
tools.skip("skipping test_h5, no h5py importable")
def test_h5():
try:
import h5py
dct1 = \
{'/a': 'abcgs',
'/b/c/x1': 3,
'/b/c/x2': rand(2,3),
}
# writing a dct w/o leading slash will always be read back in *with*
# leading slash
dct2 = \
{'a': 'abciqo4iki',
'b/c/x1': 3,
'b/c/x2': rand(2,3),
}
for idx,dct in enumerate([dct1, dct2]):
h5fn = os.path.join(testdir, 'test_%i.h5' %idx)
io.write_h5(h5fn, dct)
read_dct = io.read_h5(h5fn)
for kk in read_dct.keys():
assert kk.startswith('/')
for kk in dct.keys():
key = '/'+kk if not kk.startswith('/') else kk
tools.assert_all_types_equal(dct[kk], read_dct[key])
# write mode='a', test appending
h5fn = os.path.join(testdir, 'test_append.h5')
io.write_h5(h5fn, {'/a': 1.0})
read_dct = io.read_h5(h5fn)
assert read_dct.keys() == ['/a']
assert read_dct['/a'] == 1.0
# append '/b', using {'/a': 1.0, '/b': 2.0} would be an error since /a
# already exists, use mode='w' then, but this overwrites all!
io.write_h5(h5fn, {'/b': 2.0}, mode='a')
read_dct2 = io.read_h5(h5fn)
# sort(...): sort possible [/b, /a] -> [/a, /b]
assert np.sort(np.array(read_dct2.keys())).tolist() == ['/a', '/b']
assert read_dct2['/a'] == 1.0
assert read_dct2['/b'] == 2.0
# overwrite
io.write_h5(h5fn, {'/b': 22.0, '/c': 33.0}, mode='w')
read_dct3 = io.read_h5(h5fn)
assert np.sort(np.array(read_dct3.keys())).tolist() == ['/b', '/c']
except ImportError:
tools.skip("skipping test_h5, no h5py importable")
def test_pwscf_calculator():
if not have_ase():
skip("no ASE found, skipping test")
elif not have_pwx():
skip("no pw.x found, skipping test")
else:
pseudo_dir = pj(testdir, prefix, 'pseudo')
print(common.backtick("mkdir -pv {p}; cp files/qe_pseudos/*.gz {p}/; \
gunzip {p}/*".format(p=pseudo_dir)))
at = get_atoms_with_calc_pwscf(pseudo_dir)
print("scf")
# trigger calculation here
forces = at.get_forces()
etot = at.get_potential_energy()
stress = at.get_stress(voigt=False) # 3x3
st = io.read_pw_scf(at.calc.label + '.out')
assert np.allclose(forces, st.forces)
assert np.allclose(etot, st.etot)
assert np.allclose(st.stress, -stress * constants.eV_by_Ang3_to_GPa)
# files/ase/pw.scf.out.start is a norm-conserving LDA struct,
# calculated with pz-vbc.UPF, so the PBE vc-relax will make the cell
# a bit bigger
print("vc-relax")
from ase.optimize import BFGS
from ase.constraints import UnitCellFilter
opt = BFGS(UnitCellFilter(at))
cell = parse.arr2d_from_txt("""
-1.97281509 0. 1.97281509
0. 1.97281509 1.97281509
-1.97281509 1.97281509 0.""")
assert np.allclose(cell, at.get_cell())
opt.run(fmax=0.05) # run only 2 steps
cell = parse.arr2d_from_txt("""
-2.01837531 0. 2.01837531
0. 2.01837531 2.01837531
-2.01837531 2.01837531 0""")
assert np.allclose(cell, at.get_cell())
# at least 1 backup files must exist: pw.*.0 is the SCF run, backed up
# in the first iter of the vc-relax
assert os.path.exists(at.calc.infile + '.0')
def test_pwscf_calculator():
if not have_ase():
skip("no ASE found, skipping test")
elif not have_pwx():
skip("no pw.x found, skipping test")
else:
pseudo_dir = pj(testdir, prefix, 'pseudo')
print common.backtick("mkdir -pv {p}; cp files/qe_pseudos/*.gz {p}/; \
gunzip {p}/*".format(p=pseudo_dir))
at = get_atoms_with_calc_pwscf(pseudo_dir)
print "scf"
# trigger calculation here
forces = at.get_forces()
etot = at.get_potential_energy()
stress = at.get_stress(voigt=False) # 3x3
st = io.read_pw_scf(at.calc.label + '.out')
assert np.allclose(forces, st.forces)
assert np.allclose(etot, st.etot)
assert np.allclose(st.stress, -stress * constants.eV_by_Ang3_to_GPa)
# files/ase/pw.scf.out.start is a norm-conserving LDA struct,
# calculated with pz-vbc.UPF, so the PBE vc-relax will make the cell
# a bit bigger
print "vc-relax"
from ase.optimize import BFGS
from ase.constraints import UnitCellFilter
opt = BFGS(UnitCellFilter(at))
cell = parse.arr2d_from_txt("""
-1.97281509 0. 1.97281509
0. 1.97281509 1.97281509
-1.97281509 1.97281509 0.""")
assert np.allclose(cell, at.get_cell())
opt.run(fmax=0.05) # run only 2 steps
cell = parse.arr2d_from_txt("""
-2.01837531 0. 2.01837531
0. 2.01837531 2.01837531
-2.01837531 2.01837531 0""")
assert np.allclose(cell, at.get_cell())
# at least 1 backup files must exist: pw.*.0 is the SCF run, backed up
# in the first iter of the vc-relax
assert os.path.exists(at.calc.infile + '.0')
def test_mpl():
try:
from pwtools import mpl
try:
import os
print(os.environ['DISPLAY'])
fig,ax = mpl.fig_ax(dpi=15,num=20)
assert fig.dpi == 15
assert fig.number == 20
pl = mpl.Plot(dpi=15,num=20)
assert pl.fig.dpi == 15
assert pl.fig.number == 20
dct = mpl.prepare_plots(['test'], dpi=15,num=20)
assert dct['test'].fig.dpi == 15
assert dct['test'].fig.number == 20
except KeyError:
tools.skip("no DISPLAY environment variable, skipping test")
except ImportError:
tools.skipping("couldn't import matplotlib, skipping test")
def test_mpl():
try:
from pwtools import mpl
try:
import os
print os.environ['DISPLAY']
fig,ax = mpl.fig_ax(dpi=15,num=20)
assert fig.dpi == 15
assert fig.number == 20
pl = mpl.Plot(dpi=15,num=20)
assert pl.fig.dpi == 15
assert pl.fig.number == 20
dct = mpl.prepare_plots(['test'], dpi=15,num=20)
assert dct['test'].fig.dpi == 15
assert dct['test'].fig.number == 20
except KeyError:
tools.skip("no DISPLAY environment variable, skipping test")
except ImportError:
tools.skipping("couldn't import matplotlib, skipping test")
def test_lammps_calculator():
if not have_ase():
skip("no ASE found, skipping test")
elif not have_lmp():
skip("no lammps found, skipping test")
else:
at = get_atoms_with_calc_lammps()
at.rattle(stdev=0.001, seed=int(time.time()))
common.makedirs(at.calc.directory)
print(common.backtick("cp -v utils/lammps/AlN.tersoff {p}/".format(
p=at.calc.directory)))
print("scf")
forces = at.get_forces()
etot = at.get_potential_energy()
stress = at.get_stress(voigt=False) # 3x3
st = io.read_lammps_md_txt(at.calc.label + '.out')[0]
assert np.allclose(forces, st.forces)
assert np.allclose(etot, st.etot)
assert np.allclose(st.stress, -stress * constants.eV_by_Ang3_to_GPa,
atol=1e-10)
print("relax")
from ase.optimize import BFGS
opt = BFGS(at, maxstep=0.04)
opt.run(fmax=0.001, steps=10)
coords_frac = parse.arr2d_from_txt("""
3.3333341909920072e-01 6.6666683819841532e-01 4.4325467247779138e-03
6.6666681184103216e-01 3.3333362368205072e-01 5.0443254824788963e-01
3.3333341909918301e-01 6.6666683819838046e-01 3.8356759709402671e-01
6.6666681184101539e-01 3.3333362368201563e-01 8.8356759861713752e-01
""")
assert np.allclose(coords_frac, at.get_scaled_positions(), atol=1e-2)
# at least 1 backup files must exist
assert os.path.exists(at.calc.infile + '.0')
assert os.path.exists(at.calc.outfile + '.0')
assert os.path.exists(at.calc.dumpfile + '.0')
assert os.path.exists(at.calc.structfile + '.0')
def test_lammps_calculator():
if not have_ase():
skip("no ASE found, skipping test")
elif not have_lmp():
skip("no lammps found, skipping test")
else:
at = get_atoms_with_calc_lammps()
at.rattle(stdev=0.001, seed=int(time.time()))
common.makedirs(at.calc.directory)
print common.backtick("cp -v utils/lammps/AlN.tersoff {p}/".format(
p=at.calc.directory))
print "scf"
forces = at.get_forces()
etot = at.get_potential_energy()
stress = at.get_stress(voigt=False) # 3x3
st = io.read_lammps_md_txt(at.calc.label + '.out')[0]
assert np.allclose(forces, st.forces)
assert np.allclose(etot, st.etot)
assert np.allclose(st.stress, -stress * constants.eV_by_Ang3_to_GPa,
atol=1e-10)
print "relax"
from ase.optimize import BFGS
opt = BFGS(at, maxstep=0.04)
opt.run(fmax=0.001, steps=10)
coords_frac = parse.arr2d_from_txt("""
3.3333341909920072e-01 6.6666683819841532e-01 4.4325467247779138e-03
6.6666681184103216e-01 3.3333362368205072e-01 5.0443254824788963e-01
3.3333341909918301e-01 6.6666683819838046e-01 3.8356759709402671e-01
6.6666681184101539e-01 3.3333362368201563e-01 8.8356759861713752e-01
""")
assert np.allclose(coords_frac, at.get_scaled_positions(), atol=1e-2)
# at least 1 backup files must exist
assert os.path.exists(at.calc.infile + '.0')
assert os.path.exists(at.calc.outfile + '.0')
assert os.path.exists(at.calc.dumpfile + '.0')
assert os.path.exists(at.calc.structfile + '.0')
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_eos():
# load reference fitted with ElkEOSFit, data points [Bohr^3, Ha] -> [Ang^3, eV]
# EV input data [Bohr^3, Ry] -> [Ang^3, eV]
data = np.loadtxt("files/ev/evdata.txt")
volume = data[:,0] * Bohr3_to_Ang3
energy = data[:,1] * (Ry / eV)
ref_ev = np.loadtxt("files/ev/EVPAI.OUT.gz")
ref_ev[:,0] *= Bohr3_to_Ang3
ref_ev[:,1] *= (Ha / eV)
ref_pv = np.loadtxt("files/ev/PVPAI.OUT.gz")
ref_pv[:,0] *= Bohr3_to_Ang3
ref_min = np.loadtxt("files/ev/min.txt")
ref_min[0] *= Bohr3_to_Ang3 # v0
ref_min[1] *= (Ry / eV) # e0
assert ref_ev.shape[0] == ref_pv.shape[0], ("reference data lengths "
"inconsistent")
ref = {}
ref['ev'] = ref_ev
ref['pv'] = ref_pv
ref['v0'], ref['e0'], ref['p0'], ref['b0'] = ref_min
# test new EosFit class, default func=Vinet()
eos = EosFit(volume=volume,
energy=energy)
assert np.allclose(eos.params['v0'], eos.spl.get_min())
assert np.allclose(eos.params['v0'], eos.get_min())
assert np.allclose(eos.params['e0'], eos(eos.params['v0']))
assert np.allclose(eos.params['b0']*eV_by_Ang3_to_GPa, eos.bulkmod(eos.params['v0']))
now = {}
now['v0'] = eos.params['v0']
now['e0'] = eos.params['e0']
now['b0'] = eos.params['b0'] * eV_by_Ang3_to_GPa
now['p0'] = eos.pressure(eos.params['v0'])
for key,val in now.items():
msg = "EosFit: key=%s, ref=%e, val=%e" %(key, ref[key], val)
assert np.allclose(val, ref[key], atol=1e-7), msg
# Test legacy ElkEOSFit / ExternEOS.
# 'exe' must be on your $PATH.
exe = 'eos.x'
app = common.backtick("which %s" %exe).strip()
if app == '':
tools.skip("cannot find '%s' on PATH, skipping test" %exe)
else:
eos_store = {}
type_arr = type(np.array([1.0,2.0]))
for bv_method in ['ev', 'pv']:
print("bv_method: %s" %bv_method)
# natoms = 1, no normalization
eos = ElkEOSFit(energy=energy,
volume=volume,
natoms=1,
etype=1,
npoints=300,
dir=testdir,
bv_method=bv_method)
eos.fit()
now = {}
now['ev'] = eos.ev
now['pv'] = eos.pv
now.update(eos.get_min())
# compare to reference
for key, val in ref.items():
print("ElkEOSFit: testing:", key)
if type(val) == type_arr:
np.testing.assert_array_almost_equal(now[key], ref[key])
else:
np.testing.assert_almost_equal(now[key], ref[key],
decimal=3)
eos_store[bv_method] = eos
# internal check: are the splines correct?
for name in ['ev', 'pv', 'bv']:
# API
getter = getattr(eos, 'get_spl_' + name)
assert getattr(eos, 'spl_' + name) == getter()
# (N,2) arrays self.{ev,pv,bv}
data = getattr(eos, name)
vv = data[:,0]
yy = data[:,1]
# self.spl_{ev,pv,bv}
spl = getattr(eos, 'spl_' + name)
np.testing.assert_array_almost_equal(yy, spl(vv))
# Other attrs for which we do not have external ref data. Test only
# among the two bv_methods 'ev' and 'pv'.
print("bv")
np.testing.assert_array_almost_equal(eos_store['ev'].bv,
eos_store['pv'].bv,
decimal=2)
def test_eos():
# load reference fitted with ElkEOSFit, data points [Bohr^3, Ha] -> [Ang^3, eV]
# EV input data [Bohr^3, Ry] -> [Ang^3, eV]
data = np.loadtxt("files/ev/evdata.txt")
volume = data[:,0] * Bohr3_to_Ang3
energy = data[:,1] * (Ry / eV)
ref_ev = np.loadtxt("files/ev/EVPAI.OUT.gz")
ref_ev[:,0] *= Bohr3_to_Ang3
ref_ev[:,1] *= (Ha / eV)
ref_pv = np.loadtxt("files/ev/PVPAI.OUT.gz")
ref_pv[:,0] *= Bohr3_to_Ang3
ref_min = np.loadtxt("files/ev/min.txt")
ref_min[0] *= Bohr3_to_Ang3 # v0
ref_min[1] *= (Ry / eV) # e0
assert ref_ev.shape[0] == ref_pv.shape[0], ("reference data lengths "
"inconsistent")
ref = {}
ref['ev'] = ref_ev
ref['pv'] = ref_pv
ref['v0'], ref['e0'], ref['p0'], ref['b0'] = ref_min
# test new EosFit class, default func=Vinet()
eos = EosFit(volume=volume,
energy=energy)
assert np.allclose(eos.params['v0'], eos.spl.get_min())
assert np.allclose(eos.params['v0'], eos.get_min())
assert np.allclose(eos.params['e0'], eos(eos.params['v0']))
assert np.allclose(eos.params['b0']*eV_by_Ang3_to_GPa, eos.bulkmod(eos.params['v0']))
now = {}
now['v0'] = eos.params['v0']
now['e0'] = eos.params['e0']
now['b0'] = eos.params['b0'] * eV_by_Ang3_to_GPa
now['p0'] = eos.pressure(eos.params['v0'])
for key,val in now.iteritems():
msg = "EosFit: key=%s, ref=%e, val=%e" %(key, ref[key], val)
assert np.allclose(val, ref[key], atol=1e-7), msg
# Test legacy ElkEOSFit / ExternEOS.
# 'exe' must be on your $PATH.
exe = 'eos.x'
app = common.backtick("which %s" %exe).strip()
if app == '':
tools.skip("cannot find '%s' on PATH, skipping test" %exe)
else:
eos_store = {}
type_arr = type(np.array([1.0,2.0]))
for bv_method in ['ev', 'pv']:
print "bv_method: %s" %bv_method
# natoms = 1, no normalization
eos = ElkEOSFit(energy=energy,
volume=volume,
natoms=1,
etype=1,
npoints=300,
dir=testdir,
bv_method=bv_method)
eos.fit()
now = {}
now['ev'] = eos.ev
now['pv'] = eos.pv
now.update(eos.get_min())
# compare to reference
for key, val in ref.iteritems():
print "ElkEOSFit: testing:", key
if type(val) == type_arr:
np.testing.assert_array_almost_equal(now[key], ref[key])
else:
np.testing.assert_almost_equal(now[key], ref[key],
decimal=3)
eos_store[bv_method] = eos
# internal check: are the splines correct?
for name in ['ev', 'pv', 'bv']:
# API
getter = getattr(eos, 'get_spl_' + name)
assert getattr(eos, 'spl_' + name) == getter()
# (N,2) arrays self.{ev,pv,bv}
data = getattr(eos, name)
vv = data[:,0]
yy = data[:,1]
# self.spl_{ev,pv,bv}
spl = getattr(eos, 'spl_' + name)
np.testing.assert_array_almost_equal(yy, spl(vv))
# Other attrs for which we do not have external ref data. Test only
# among the two bv_methods 'ev' and 'pv'.
print "bv"
np.testing.assert_array_almost_equal(eos_store['ev'].bv,
eos_store['pv'].bv,
decimal=2)
