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bigginlab / ABFE_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
GNU General Public License v3.0
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Installation failed #26

Open EricChen521 opened 2 months ago

EricChen521 commented 2 months ago

Hi, I experienced an error related to Scipy using mamba env create --file environment.yml. Any idea why?

  note: This error originates from a subprocess, and is likely not a problem with pip.
  ERROR: Failed building wheel for scipy
ERROR: Could not build wheels for scipy, which is required to install pyproject.toml-based projects

failed
RiesBen commented 2 months ago

@EricChen521 hej Eric, this looks weird! looking into it :)

ErikZhang-9762 commented 2 months ago

Hi, I have the same problem.

The error should occur when installing MDRestraintsGenerator using pip

The problem can be reproduced using the following command

pip install MDRestraintsGenerator

and scipy version is 1.7.3

conda list | grep scipy
scipy                     1.7.3           py310hea5193d_0    conda-forge

Is there a solution to this problem now?

RiesBen commented 2 months ago

Hej, it took some time, till I had time to look into this.

I updated the environment.yml and pinned the numpy version to 1.22, now at least the CI works. how does that look on your end? :)