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dockonsurf @ f16ebc80

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  examples
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  tests
.gitignore 40 octet
README.md 0 octet
__init__.py 0 octet
dockonsurf.py 768 octet
requirements.txt 124 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
f16ebc80 16/09/2020 14:05 Carles Marti

Made the deletion of dummy atom more robust
4918e2ad 15/09/2020 18:38 Carles Marti

When sampling over euler angles, prealign molecules so that the neighbors to the adsorption point face the opposite direction to the surface.
d8110aeb 14/09/2020 11:06 Carles Marti

Added log message to print the number of structures selected at the refinement step.
587dca22 11/09/2020 19:25 Carles Marti

Added log register to output the normal vector to the surface at the given site when calculated with asann. Added TODOs
9dcee788 11/09/2020 18:16 Carles Marti

Implemented automatic detection of normal vector to the adsorption site with ASANN. (Amend)
d6da8693 11/09/2020 18:14 Carles Marti

Implemented automatic detection of normal vector to the adsorption site with ASANN.
70d3cf53 11/09/2020 10:32 Carles Marti

Corrected bug when comparing np.array with a list. Added TODO
b6b1b03e 11/09/2020 09:21 Carles Marti

Implemented new way to specify maximum jobs on running/pending status with only one keyword in the input. Reformat files.
e8bebcca 10/09/2020 11:28 Carles Marti

Implemented the possibility to check adsorbate-surface overlap with both methods at the same time, height and sphere collision. Changed function order.
8b3d4772 10/09/2020 11:04 Carles Marti

Reformat file. inp_vars['relaunch_err'] is not retrieved as it's not implemented yet. Warning added when both collision height and collision threshold are turned False.

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