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Remove method calls in ab_initio_solids.py
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misc/benchmarks/ab_initio_solids.py

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -58,7 +58,8 @@
5858
pressures = np.empty_like(volumes)
5959
for temperature in temperatures:
6060
for i, volume in enumerate(volumes):
61-
pressures[i] = phase.method.pressure(temperature, volume, phase.params)
61+
phase.set_state_with_volume(volume, temperature)
62+
pressures[i] = phase.pressure
6263
ax_P.plot(
6364
volumes * 1e6,
6465
pressures / 1e9,
@@ -77,8 +78,8 @@
7778
energies = np.empty_like(volumes)
7879
for temperature in temperatures:
7980
for i, volume in enumerate(volumes):
80-
energies[i] = phase.method.molar_internal_energy(
81-
0.0, temperature, volume, phase.params
81+
phase.set_state_with_volume(volume, temperature)
82+
energies[i] = phase.molar_internal_energy
8283
)
8384
ax_E.plot(
8485
volumes * 1e6,

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