1. System requirements
Software dependencies: name (version tested)
python (3.9.5)
numpy (1.20.3)
xtb (6.3.3)
h5py (3.2.1)

Operating system: name (version tested)
Red Hat Enterprise Linux Server (7.2 Maipo)

2. Installation guide
Add the path to softwares/omega/ and softwares/harmony/ to $PYTHONPATH

3. Demo
Instructions to run:
(a) Change diretory to examples/diamond/xtb_full/ for the diamond nano-particle system example or examples/tnks/xtb_bind/Lanczos08/ for the Tankyrase system.
(b) execute the script run.sh under each diretory

Expected output:
examples/diamond/xtb_full/np333.out for the diamond system
examples/tnks/xtb_bind/Lanczos08/bind08.out for the Tankyrase system

Expected run time:
< 3 min for the diamond system
~ 30 min for the Tankyrase system

4. Instructions for use
How to run the software: see section 3

5. Pseudocode
See ./pseudocode.pdf
