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fix functional tests #154

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Merged
pm-blanco merged 1 commit into from
Aug 14, 2026
Merged

fix functional tests #154

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5 changes: 3 additions & 2 deletions samples/branched_polyampholyte.py
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Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,8 @@
if args.test:
MD_steps_per_sample = 1
ideal=True
N_polyampholyte_chains = 1
N_samples = 2000 # improve the sampling for testing

solvent_permitivity = 78.3
N_polyampholyte_chains = 5
polyampholyte_concentration = 5.56e-4 *pmb.units.mol/pmb.units.L
Expand Down Expand Up @@ -251,4 +252,4 @@
data_path.mkdir(parents=True, exist_ok=True)
time_series=pd.DataFrame(time_series)
filename=built_output_name(input_dict={"pH":pH_value})
time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False)
time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False)
1 change: 1 addition & 0 deletions samples/peptide_cpH.py
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Expand Up @@ -72,6 +72,7 @@
if args.test:
MD_steps_per_sample = 1
ideal=True
N_samples = 2000 # improve sampling for testing

# Peptide parameters
sequence = args.sequence
Expand Down
6 changes: 6 additions & 0 deletions testsuite/weak_polyelectrolyte_dialysis_test_data/data.csv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
csalt,cmon,pH,pKa,n_blocks,block_size,mean,err_mean,n_eff,tau_int
value,value,value,value,nan,nan,alpha,alpha,alpha,alpha
0.01,0.435,9,4,16.0,5.625,0.9938888888888889,0.0009782669231040671,69.726915596805,6.453748830676951
0.01,0.435,3,4,16.0,5.625,0.03822222222222222,0.002196173720894064,49.65617564819513,9.062316904704018
0.01,0.435,7,4,16.0,5.625,0.7143333333333334,0.008198146056605243,20.631416329721212,21.811396406718313
0.01,0.435,5,4,16.0,5.625,0.24022222222222223,0.005238508882176492,29.478155904183986,15.265541082769019
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