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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Pytest of grodecoder.py on all the file in data/exemples/ #55

Closed KarinDuong closed 4 months ago

KarinDuong commented 4 months ago

Pytest of grodecoder.py on all the file in data/exemples/, by comparing the JSON output (for the key 'inventory') that we get with a reference output (in tests/data/)

pierrepo commented 4 months ago

@KarinDuong could you remove step7_1.gro and step_1.json?

pierrepo commented 4 months ago

@KarinDuong could you remove step7_1.gro and step_1.json?

Also step7_1.gro?

pierrepo commented 4 months ago

@KarinDuong test_grodecoder.py should stay in the tests directory

pierrepo commented 4 months ago

@KarinDuong could you please blackify your code?

pierrepo commented 4 months ago

@KarinDuong code looks good. Could we merge?