Instructions

The file xyz_plot_charges.py requires the following libraries:

pip install --upgrade rdkit-pypi
pip install --upgrade Pillow

Name		Name	Last commit message	Last commit date
Latest commit History 190 Commits
PSO		PSO
agents		agents
analysis		analysis
ase_functions		ase_functions
cp2k_enre		cp2k_enre
dimer		dimer
dimer_search		dimer_search
gold_surface		gold_surface
hueckel_model		hueckel_model
ml_pysoftk		ml_pysoftk
mol_surf		mol_surf
nanoclusters		nanoclusters
new_polymer		new_polymer
new_utils		new_utils
new_yao		new_yao
peptide		peptide
protein_folding		protein_folding
rdkit		rdkit
16x1threads_cores.png		16x1threads_cores.png
1x16threads_cores.png		1x16threads_cores.png
1x1threads_cores.png		1x1threads_cores.png
1x4threads_cores.png		1x4threads_cores.png
2x2threads_cores.png		2x2threads_cores.png
2x6threads_cores.png		2x6threads_cores.png
2x8threads_cores.png		2x8threads_cores.png
3x4threads_cores.png		3x4threads_cores.png
4x2threads_cores.png		4x2threads_cores.png
4x4threads_cores.png		4x4threads_cores.png
8x2threads_cores.png		8x2threads_cores.png
README.rst		README.rst
charges1.png		charges1.png
cpu_model.txt		cpu_model.txt
db_creation.zip		db_creation.zip
fouriertrans.py		fouriertrans.py
kernel.py		kernel.py
mars.txt		mars.txt
mol.xyz		mol.xyz
xyz_plot_charges.py		xyz_plot_charges.py

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