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ssnam92 / KSPies

Kohn-Sham Python-based inversion Evaluation Software
Apache License 2.0
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No module named 'kspies_fort' #4

Open yingxingcheng opened 3 years ago

yingxingcheng commented 3 years ago

Hi,

After installing kspies successfully, I've got a ModuleNoteFoundError as the issue title when I try to run the test script. It seems the kspies_fort.f file is not compiled when I install kspies. My OS is Mac but I think it should work.

Best regards, Yingxing

ssnam92 commented 3 years ago

Dear Yingxing

Did you install kspies through pip? Sorry for the inconvenience, but could you please install it by directly downloading files in git for now?

Sincerely, Seungsoo

yingxingcheng commented 3 years ago

Hi Seungsoo,

Yes, I've installed kspies through pip, and I also tried installing from source (on both macOS and Ubuntu).

Unfortunately, it still doesn't work. I think the issue is due to your setup files where you do not set up how to deal with your extension files, i.e., Fortran library, and maybe you can try f2py in NumPy (see this).

Best regards, Yingxing

ssnam92 commented 3 years ago

Unfortunately, platform-dependent wheels cannot be uploaded to PyPI directly. Could you try compiling kspies_fort.f90 through f2py by yourself? You can find the compile command on compile.sh, and you need LAPACK.

Even if these methods fail, you can use zmp.py and wy.py without the Fortran library.

yingxingcheng commented 3 years ago

I thinkkspies_fort.f90 should be revised with several format comments described in f2py, thus I prefer to use pure python modules, i.e., zmp.py and wy.py.