fix: potential issues with version numbers and dataloading #109
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… transpose in energies
sudarshanv01
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Second issue will be fixed in #108 - first issue will be discussed later. |
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Thanks to @mt-huebsch for pointing out the following two issues (most likely stemming from our last commit, couple of weeks ago).
Cellschema requires scale coming fromintermediate/positions/scale, which seems to be added to the HDF5 file only in v6.5. This change is different fromresults/positions/scale, which was used earlier (assuming that the scale is commonly multiplied for all intermediate steps (which would only be correct if scale=1). In this PR, I scale back to earlier way of working, but it would be great if there was an "optional" somewhere for 6.4 and 6.5?.energies.to_dict()was breaking because a transpose operation was being applied to theVaspDataobject. In this PR, I convert it to a numpy array and then pass it in to the iterator. I am unclear why this function was not breaking before.