Fix GK data saving. #525
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Fix GK data saving. #525
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@christophlohrmann it is at the state we discussed today. |
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Had the pubchempy server request failure. |
PythonFZ
requested changes
Jul 1, 2022
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Just a few smaller comments.
For the notebook it currently shows Could not load dynamic library 'libcudnn.so.8'. Should we run it on a machine with cuda installed so that these errors don't occur?
- It should be
data["NaCl"]["Na"]["diffusion_coefficient"]notdata["NaCl"].data_dict["Na"]["diffusion_coefficient"] - maybe print
KCl_data = KCl_file.get_file('.')[0]so that a user not using datahub knows what to pass thesimulation_data
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I think the data dict stuff should be changed in all calculators and tests and areas so perhaps we also do this in a seperate PR that focuses on it. |
PythonFZ
approved these changes
Jul 1, 2022
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Fix #524
In this PR I correct how data is added to the SQL database in the GK calculators. Previously, the final integration value was stored whilst the integration range value was printed. This is corrected and the enhanced visualization added to the GK calculators.
Added tests:
None yet but before converted to real PR there will be some tests to ensure the data is saved correctly.
TODO
Test IC