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feat(JAQPOT-104): build and test jaqpotpy #16

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merged 33 commits into from
Jun 7, 2024
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@alarv alarv commented May 31, 2024

Running:

on jaqpotpy on every commit and when merging to main, to ensure the code quality of our repo and that we're not breaking anything.

@alarv alarv changed the title feat: build and test jaqpotpy feat(JAQPOT-104): build and test jaqpotpy May 31, 2024
periklis91 added 14 commits May 31, 2024 13:06
The reason is that they were relevant to torch which will be tested later on
The reason is that they were relevant to material modelling which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they were relevant to molecular docking which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they refer to the old system. These need total refactoring based on the new API
The reason is that they were relevant to torch models or materials models which will be tested later on
The reason is that they were relevant to reinforcement learning which will be refactored
The reason is that they were relevant to torch or materials modelling which will be tested later on
I did not understand the point of these tests. They need refactoring so they were skipped
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⚠️ GitGuardian has uncovered 2 secrets following the scan of your pull request.

Please consider investigating the findings and remediating the incidents. Failure to do so may lead to compromising the associated services or software components.

🔎 Detected hardcoded secrets in your pull request
GitGuardian id GitGuardian status Secret Commit Filename
10990965 Triggered Generic High Entropy Secret 733de9a jaqpotpy/jaqpotpy_tests/jaqpotpy_test.py View secret
10990965 Triggered Generic High Entropy Secret 8451022 jaqpotpy/jaqpotpy_tests/jaqpotpy_test.py View secret
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periklis91 added 11 commits June 5, 2024 14:47
Added two datasets with smiles, one for regression and one for classification
Ignore all tests except from the mordred descriptors
Setup was updated to include mordred-community instead of mordred due to better support
As it was, the inits imported all docking scripts which resulted in errors, e.g. import error in vina etc.
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@alarv I am done here, whenever you want check it out and merge it to main

@alarv alarv merged commit e45c7b4 into main Jun 7, 2024
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@alarv alarv deleted the feat/build-and-test branch June 7, 2024 05:53
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