search

dptech-corp / Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Apache License 2.0
87 stars 20 forks source link

Errors when installing by conda #50

Closed zaixizhang closed 3 months ago

zaixizhang commented 3 months ago

Hi,

I tried to follow the readme to install by conda. When running pip install unigbsa gmx_MMPBSA>=1.5.6 lickit, I encountered "ERROR: Could not build wheels for mpi4py, which is required to install pyproject.toml-based projects". However, I checked that mpi4py is already installed. Could you kindly provide some suggestions?

Thanks!

Aunity commented 3 months ago

Try this commands:

pip install gmx_MMPBSA==1.6.1 unigbsa
zaixizhang commented 3 months ago

Thanks, it works for me!