You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
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 :)