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Merge pull request #1614 from KonradBreitsprecher/npt_test

npt isotropic testcase enabled and fixed
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fweik committed Nov 14, 2017
2 parents 75acacc + 4f34e1d commit 0faa1210f8f5570440ed2ab4740287923ea65397
Showing with 4 additions and 3 deletions.
  1. +2 −0 src/core/integrate.cpp
  2. +0 −2 src/python/espressomd/electrostatics.pyx
  3. +1 −0 testsuite/CMakeLists.txt
  4. +1 −1 testsuite/npt.py
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@@ -1227,6 +1227,8 @@ int integrate_set_npt_isotropic(double ext_pressure, double piston, int xdir,
/* set integrator switch */
integ_switch = INTEG_METHOD_NPT_ISO;
mpi_bcast_parameter(FIELD_INTEG_SWITCH);
mpi_bcast_parameter(FIELD_NPTISO_PISTON);
mpi_bcast_parameter(FIELD_NPTISO_PEXT);
/* broadcast npt geometry information to all nodes */
mpi_bcast_nptiso_geom();
@@ -825,8 +825,6 @@ IF ELECTROSTATICS:
raise ValueError("Dielectric constants should be > 0!")
if self._params["dielectric_contrast_on"] == 1 and (self._params["delta_mid_top"] == default_params["delta_mid_top"] or self._params["delta_mid_bot"] == default_params["delta_mid_bot"]):
raise ValueError("Dielectric constrast not set!")
if self._params["capacitor"] == 1 and self._params["pot_diff"] == default_params["pot_diff"]:
raise ValueError("Potential difference not set!")
if self._params["dielectric"] == 1 and self._params["dielectric_contrast_on"] == 1:
raise ValueError(
"dielectric and dielectric_contrast are mutually exclusive!")
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@@ -98,6 +98,7 @@ python_test(FILE analyze_chains.py MAX_NUM_PROC 1)
python_test(FILE analyze_distance.py MAX_NUM_PROC 1)
python_test(FILE comfixed.py MAX_NUM_PROC 2)
python_test(FILE rescale.py MAX_NUM_PROC 2)
python_test(FILE npt.py MAX_NUM_PROC 4)
if(PY_H5PY)
python_test(FILE h5md.py MAX_NUM_PROC 2)
View
@@ -57,7 +57,7 @@ def setUp(self):
def test_npt(self):
avp=0
n=1000
n=1500
Vs=[]
for t in range(n):
self.S.integrator.run(10)

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