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__pycache__

__pycache__

 
 

rubrene

rubrene

 
 

tutorial

tutorial

 
 

.gitignore

.gitignore

 
 

README

README

 
 

clustering_molecular_crystals.py

clustering_molecular_crystals.py

 
 

clustering_molecular_crystals_full.py

clustering_molecular_crystals_full.py

 
 

create_geoms_from_traj.py

create_geoms_from_traj.py

 
 

fodft.py

fodft.py

 
 

fodft_dist.py

fodft_dist.py

 
 

fodft_tools.py

fodft_tools.py

 
 

fodft_tools.pyc

fodft_tools.pyc

 
 

format_restart.f90

format_restart.f90

 
 

format_restart.out

format_restart.out

 
 

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for the script to work, the edit() function of ASE must be changed (in ase/atoms.py, look for edit(), comment line with magnetic moments!)

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