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dockonsurf / modules / screening.py @ b4aef3d7

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# Date Auteur Commentaire
b4aef3d7 17/06/2020 11:25 Carles Marti

Implemented function to compute the angle between two vectors.

1d22a086 16/06/2020 08:26 Carles Marti

Implement add_adsorbate function which extends the functionality of ase.build.add_adsorbate by enabling to change the z coordinate and the axis perpendicular to the surface.

a5cc42ff 15/06/2020 08:44 Carles Marti

Reformatting files, added documentation and getting rid of useless pieces of code.

12a12bdd 11/06/2020 19:14 Carles Marti

Implemented get_atom_coords and vect_avg

f3d1e601 11/06/2020 19:13 Carles Marti

Designed structure of screening.py

05464650 08/06/2020 19:33 Carles Marti

Corrected the extraction of MOI from a list of mol objects. For the plotting of graphs in clustering.py renamed boolean var debug to plot and added a check-backup on the plot file. Removed useless chunk on isolated.py.

af3e2441 08/06/2020 18:07 Carles Marti

Changed the import statement of internal libraries. Added logging to utilities.py

e07c09eb 07/06/2020 20:43 Carles Marti

Carry out the screening of adsorbate coordinates on a surface

4614bb6a 25/04/2020 11:26 Carles Marti

Created a module for each stage of DockOnSurf and started developing the isolated one