HOW TO USE THE BUNDLE SCRIPTS: 1. Checkout a copy of the OpenStructure repository. 2. Move to the <OpenStructure folder>/deployment/linux folder and start the create_bundle.py script using python 3. In <OpenStructure> you'll find a tar.gz file. That's the bundle! 4. If the process stops without completing, run the reset_repository.py script or delete the <OpenStructure Folder> and restart from scratch HOW TO USE THE QMEAN BUNDLE SCRIPTS: 1. Checkout a copy of the OpenStructure repository. 2. Check out a copy of the scratch repository in modules/scratch 3. Create a folder called ChemLib in the <OpenStructure Folder> and copy the compunds.chemlib file into it. 4. Move to the <OpenStructure folder>/deployment/linux folder and start the create_qmeqn_bundle.py script using python 3. In <OpenStructure> you'll find a tar.gz file. That's the bundle! 4. If the process stops without completing, run the reset_qmean_repository.py script or delete the <OpenStructure Folder> and restart from scratch
Name | Last commit | Last update |
---|---|---|
.. | ||
README.txt | ||
create_bundle.py | ||
create_bundle_alt.py | ||
create_qmean_bundle.py | ||
ldd-rec.pl | ||
reset_repository.py | ||
reset_repository_qmean.py |