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Molecular Orbital Information #1675
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1675 +/- ##
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+ Coverage 82.02% 82.23% +0.21%
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Files 75 75
Lines 15914 16007 +93
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+ Hits 13053 13163 +110
+ Misses 2861 2844 -17 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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For this PR could you check out the Turbomole parser and see how multiple files are handled. That might be a better way to handle this situation (a human readable outputfile and a binary file) |
Hi Shiv, I had some issues with the file wrapper when trying to parse binary files - I think the extract function should be avoided for binaries, since we don't want to read them line-wise (please correct me if I am wrong here) - if I am seeing it correctly, the turbomole parser sorts the files to deal with them using the parse function, which uses the extract function. Putting my code for the .h5 binaries into the after_parsing function was the easiest working solution. Should I consider a different function? |
Serenity keeps MO information in binary .h5 files that can be found in a directory with the given molecular system name. My implementation assumes that the output file is still where it was left by Serenity, so that the molecule directory can be found relative to that path.