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HaotianZhangAI4Science / SurfGen

SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
MIT License
56 stars 12 forks source link

Environment.yml files #2

Open MorganCThomas opened 1 year ago

MorganCThomas commented 1 year ago

Check your environment.yml files and you'll see the problem.

HaotianZhangAI4Science commented 1 year ago

Can you use the conda-packed environment?

MorganCThomas commented 1 year ago

I built a knew one installing whatever dependencies came up. The conda packed environment came with so many other files and I use mamba so just didn't want to mess it up.

Also the script for making a surface specified in the README is empty and you probably mean the one in ./examples/surface_maker

HaotianZhangAI4Science commented 1 year ago

For the dependency problem, it is very common since the potential conflicts, I will try to install a new one on a new machine and fix the file. For your second problem: the updated path is ./data/surf_maker/generate_surface.ipynb, which is clearer than the past.

JianyongYuan commented 12 months ago

For the dependency problem, it is very common since the potential conflicts, I will try to install a new one on a new machine and fix the file. For your second problem: the updated path is ./data/surf_maker/generate_surface.ipynb, which is clearer than the past.

The 'surf_maker_environment.yml' is also abnormal