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This PR adds a setup.py to ChemBench in order to make it pip installable. This has the advantage that users don't have to clone and add the path to the local directory to their PYTHONPATH anymore. Additionally, ChemBench could now be published to pypi such that users could simply install it without any cloning. This would be great for projects that rely on ChemBench and want to add it to their setup.py or to their requirements.txt as a dependency.
Let me know what you think or if there is anything I can help with! Thanks :)
Hi @TedAI, I'm sorry I didn't see your PR - I also just spent a bit of time providing my own solution for this in #5. I've opted to use the src/ layout (which made the diff a bit bigger, but is pretty much standard in the Python community at this point). I also used a declarative setup.cfg, which simplifies things greatly. We can all discuss with @shenwanxiang, since I'm sure this will be an educational experience all around
Hi @TedAI, I'm sorry I didn't see your PR - I also just spent a bit of time providing my own solution for this in #5. I've opted to use the src/ layout (which made the diff a bit bigger, but is pretty much standard in the Python community at this point). I also used a declarative setup.cfg, which simplifies things greatly. We can all discuss with @shenwanxiang, since I'm sure this will be an educational experience all around
Hi @TedAI & @cthoyt , to make this more friendly, can I invite you two as developer of this project? Thanks for your pull request
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Hi!
This PR adds a
setup.pyto ChemBench in order to make it pip installable. This has the advantage that users don't have to clone and add the path to the local directory to theirPYTHONPATHanymore. Additionally, ChemBench could now be published to pypi such that users could simply install it without any cloning. This would be great for projects that rely on ChemBench and want to add it to theirsetup.pyor to theirrequirements.txtas a dependency.Let me know what you think or if there is anything I can help with! Thanks :)