Electrostatic pressure consistency #2409
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KaiSzuttor
reviewed
Dec 7, 2018
| import espressomd | ||
| from espressomd import electrostatics | ||
| import tests_common | ||
| import numpy.testing as npt |
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please move the external imports to the ones above
KaiSzuttor
reviewed
Dec 7, 2018
| num_samples = 100 | ||
| pressure_via_volume_scaling = np.nan | ||
| for i in range(num_samples): | ||
| self.system.integrator.run(100) |
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maybe we can use less integration steps?
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this will have an impact on the accuracy. it is a statistical equivalence of the pressures only.
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| if __name__ == "__main__": | ||
| print("Features: ", espressomd.features()) |
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please remove print statement
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| import espressomd | ||
| from espressomd import electrostatics | ||
| import tests_common |
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you are not using tests_common
KaiSzuttor
reviewed
Dec 7, 2018
| def test_p3m_pressure(self): | ||
| pressures_via_virial = [] | ||
| pressures_via_volume_scaling = [] | ||
| p3m = electrostatics.P3M(prefactor=2.0, accuracy=1e-3) |
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Maybe it's a good idea to also check the GPU version?
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GPU P3M does not support energy calculations. That would be a good idea -
but not possible without energy calculation.
Am Fr., 7. Dez. 2018, 18:39 hat Kai Szuttor <[email protected]>
geschrieben:
… ***@***.**** commented on this pull request.
------------------------------
In testsuite/python/p3m_electrostatic_pressure.py
<#2409 (comment)>:
> + system.change_volume_and_rescale_particles(old_box_lengths[0], "xyz")
+ system.integrator.run(0)
+ DeltaEpot = Epot_new - Epot_old
+ particle_number = len(system.part[:].id)
+ current_value = (new_volume / old_volume)**particle_number * \
+ np.exp(-DeltaEpot / kbT)
+ list_of_previous_values.append(current_value)
+ average_value = np.mean(list_of_previous_values)
+
+ pressure = kbT / dV * np.log(average_value)
+ return pressure
+
+ def test_p3m_pressure(self):
+ pressures_via_virial = []
+ pressures_via_volume_scaling = []
+ p3m = electrostatics.P3M(prefactor=2.0, accuracy=1e-3)
Maybe it's a good idea to also check the GPU version?
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…landsgesell/espresso into electrostatic_pressure_consistency
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Please squash the commits as you merge. |
Codecov Report
@@ Coverage Diff @@
## python #2409 +/- ##
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Coverage 72% 72%
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Files 396 396
Lines 18631 18631
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Hits 13454 13454
Misses 5177 5177Continue to review full report at Codecov.
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KaiSzuttor
reviewed
Dec 10, 2018
KaiSzuttor
approved these changes
Dec 10, 2018
…electrostatic_pressure_consistency
…electrostatic_pressure_consistency
RudolfWeeber
pushed a commit
to RudolfWeeber/espresso
that referenced
this pull request
Jan 7, 2019
* add check * add check * patch * imports * up * Update p3m_electrostatic_pressure.py * format * Update p3m_electrostatic_pressure.py * apply patch * exchange assert code * docstring for test * apply patch * reformulate comparison * year * patch * revert to np testing * changed comparison to maximal 2 percent deviation * changed comparison to maximal 2 percent deviation * patch * empty * add tune skin * add warmup * patch * refactor pressure calculation in small python class * patch * new style class * add LJ to required features * patch
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Fixes #2405