Hello All,
I recently built Amber22 and AmberTools23 on a cluster using Rocky8 OS. Now, I would like to install the packages available from in DDBoost, but I am having difficulties getting fe-toolkit to properly install. When running Install.sh, I receive errors:
ERROR: ndfes 1.8 requires joblib, which is not installed.
ERROR: ndfes 1.8 requires scipy, which is not installed.
If pip fails to install the python companion libraries because it
couldn't build 'pillow', then it likely means you need to install
the libjpeg-devel package.
If I try to pip install any of the packages (joblib, scipy, pillow, pylibjpeg-libjpeg) I receive a message that the requirement is already satisfied. Example:
$ python3 -m pip install --user joblib
Requirement already satisfied: joblib in ~/.local/lib/python3.8/site-packages (1.3.1)
My amber22 build was constructed using cmake/3.20.2, gcc/8.5.0, mpirun/4.1.1, python/3.8. Any help would be greatly appreciated!
Best,
Eric
_______________________________________
Eric Hantz
Postdoctoral Research Fellow - Renslo Lab
UCSF - Pharmaceutical Chemistry
Email: eric.hantz.ucsf.edu
Phone: 570-688-8720
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Received on Mon Sep 25 2023 - 10:30:02 PDT
