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Fix GK data saving. #525

Merged
merged 12 commits into from
Jul 3, 2022
Merged

Fix GK data saving. #525

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b129791
update data saving
SamTov Jun 3, 2022
dff0abf
correct indexing for the value selection in GK
SamTov Jun 14, 2022
6c38737
test IC and update tests for new data
SamTov Jun 14, 2022
d4497e8
Check KB and POMF tests
SamTov Jun 27, 2022
9d68bc3
Merge remote-tracking branch 'origin/SamTov_IC_Patch' into SamTov_IC_…
SamTov Jun 27, 2022
7f67d2f
Check KB and POMF tests
SamTov Jun 28, 2022
761c2a0
check test functionality
SamTov Jun 29, 2022
96aea53
Merge branch 'main' into SamTov_IC_Patch
SamTov Jun 29, 2022
48834ad
Update green_kubo_self_diffusion_coefficients.py
SamTov Jun 30, 2022
6468174
Remove bumpy array casting
SamTov Jul 1, 2022
9ed4720
Merge branch 'main' into SamTov_IC_Patch
SamTov Jul 1, 2022
bb4f964
fix failing test after main merge
SamTov Jul 1, 2022
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9 changes: 9 additions & 0 deletions CI/integration_tests/calculators/test_green_kubo_ionic_conductivity.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
"""
import os

import numpy as np
import pytest
from zinchub import DataHub

Expand Down Expand Up @@ -65,4 +66,12 @@ def test_project(traj_file, true_values, tmp_path):

computation = project.run.GreenKuboIonicConductivity(plot=False)

# Time is wrong in the test data
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computation["NaCl"]["System"].pop("time")
computation["NaCl"]["System"].pop("integral")
computation["NaCl"]["System"].pop("integral_uncertainty")

true_values["System"].pop("time")
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true_values["System"]["acf"] = (np.array(true_values["System"]["acf"]) / 500).tolist()
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assertDeepAlmostEqual(computation["NaCl"].data_dict, true_values, decimal=3)
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