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Long term goals #9

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4 tasks done
patrickfuchs opened this issue Jun 26, 2019 · 3 comments
Closed
4 tasks done

Long term goals #9

patrickfuchs opened this issue Jun 26, 2019 · 3 comments

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@patrickfuchs
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patrickfuchs commented Jun 26, 2019 •
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  • Unit tests
  • Optimization / possibly multithreading
  • Packaging
  • Documentation
@HubLot
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HubLot commented Jan 21, 2020

For the unit testing, I implemented a proof of concept here (https://github.com/HubLot/buildH/tree/testing) with the GitHub actions.

@patrickfuchs
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The tests are globally finished 😄 ! The packaging is ongoing and not far from finished. I added one item (documentation), I try to go forward on this and make a notebook example.

@patrickfuchs
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We decided not to go on for multithreading for now.

patrickfuchs added a commit that referenced this issue Jun 10, 2021
@patrickfuchs
Add Berger Cholesterol def and json files
a764fb0 
The molecule has been taken from https://doi.org/10.5281/zenodo.605429 as suggested by
@ohsOllila in the databank project of NMRlipids (NMRLipids/Databank#9)
The json and def files were automatically generated using autoLipMap (the scripts will be
added soon)
Fix #9
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@HubLot @patrickfuchs