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Kitaolab / PaCS-Toolkit

PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
https://kitaolab.github.io/PaCS-Toolkit/
GNU General Public License v3.0
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pacstk.version is not found #8

Open Jacyll1 opened 4 days ago

Jacyll1 commented 4 days ago

Hello, when running the command: pacs genrepresent cpptraj -t 20 -trj prd.nc -top complex.parm7, an error message appears: ERROR 2024-11-27 09:52:01 [ parser.py - check_version ] Version file: ./trial020/pacstk.version is not found, How to fix the issue?

th2ch-g commented 3 days ago

Since v1.1.0, pacstk now does a version check and will cause an error if the version is not the same as the pacs command. This is because pacstk does not always guarantee backwards compatibility: if you do not have a pacstk.version file, you probably ran mdrun with v1.0.0, so run pacs genrepresent again with a pacstk of v1.0.0. You can install v1.0.0 with the following command.

pip install "pacs[all] @ git+https://github.com/Kitaolab/PaCS-Toolkit.git@v1.0.0"