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unitaryfund / aquapointer

Package applying quantum algorithms to find locations of water molecules in a protein cavity
GNU General Public License v3.0
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Support arbitrary plane density slicing #38

Closed Misty-W closed 9 months ago

Misty-W commented 9 months ago

Upgrade density slicing utility to slice by (user-specified) slicing planes other than those determined by the 3D-RISM coordinates.

FarLab commented 9 months ago

Hi Misty, I am getting some errors when running the slicing_demo.ipynb notebook. When running the first cell, it complains about module gridData not existing, even though I created a fresh environment and installed all modules in requirements.txt. When I changed "from gridData import Grid" to "from griddata import Grid", it stopped complaining about this module. But running then next cell, I get the following error:

TypeError: Grid.__init__() takes 1 positional argument but 2 were given