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usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC
MIT License
53 stars 29 forks source link

Installation problem #24

Closed s08065451 closed 1 year ago

s08065451 commented 2 years ago

When I do the last step of installation, there are warnings C4723, the Chinese in the image means that some values might be divided by zero. I wonder how to fix the problem. Thank you. image

ianhbell commented 2 years ago

Those are all warnings. There should be an error down below?

ianhbell commented 2 years ago

Are you trying to use from Python? If so, then you just need: python setup.py install

s08065451 commented 2 years ago

Yes, I am going to use from python. And I have finished the step of python setup.py install. However, in python, I cannot import cCOSMO module, and I wonder how do I need to do to check if I successfully install. image

ianhbell commented 2 years ago

Leave out spyder for now. In the same shell where you did the build, try: python -c "import cCOSMO"

If that works, then the problem is setup of your Spyder environment

s08065451 commented 2 years ago

It doesn't show anything after I input python -c "import cCOSMO". Does it mean the input work? image

ianhbell commented 2 years ago

That's "good". It built properly. But it looks like you build in a MINGW environment. Why? That binary you built won't be compatible with cpython on windows. Better to use visual studio, there are free build tools, and guaranteed binary compatible builds.

s08065451 commented 2 years ago

Oh, then I think I have been using the wrong build tools for a long time. And I am not familiar with Visual Studio, so I don't know how to build with it. Which build tools should I use? I think I can learn on myself on Internet first, I am afraid that cannot catch up with your instruction and in turn waste your precious time.

ianhbell commented 2 years ago

See https://wiki.python.org/moin/WindowsCompilers. If it weren't for the cosmo files, I could automatically make a binary wheel. But I want to make the licensing more clear, and it is unclear with the wheels. Also the wheels would be enormous.

s08065451 commented 2 years ago

Thanks for your well-rounded reply! I will try these building tools and see if they can work.

Ian Bell @.***> 於 2022年8月21日 週日 03:19 寫道：

See https://wiki.python.org/moin/WindowsCompilers. If it weren't for the cosmo files, I could automatically make a binary wheel. But I want to make the licensing more clear, and it is unclear with the wheels. Also the wheels would be enormous.

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