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dockonsurf / tests @ b4b2f307

Nom Taille
acetic.mol 786 octet
acetic.xyz 406 octet
cp2k.inp 2,35 ko
cp2k.sub 857 octet
good.inp 1023 octet
hematite.xyz 10,82 ko
refine.inp 0 octet
screen.inp 0 octet
test_dos_input.py 6,86 ko
test_formats.py 1,65 ko
test_isolated.py 1,49 ko
wrong.inp 1,2 ko

Dernières révisions

# Date Auteur Commentaire
b4b2f307 30/06/2020 11:08 Carles Marti

Implemented the possibility to dissociatie H atoms
695dcff8 26/06/2020 09:19 Carles Marti

Added punctuation marks at the end of every log messages.
5fb01677 25/06/2020 14:08 Carles Marti

Allow 'surf_norm_vect' to accept the shortcut values '-x' '-y' '-z' equivalent to [-1, 0, 0] [0, -1, 0] [0, 0, -1] respectively. Changed When min_coll_height is not False collision is checked only by checking the height of the atoms.
56290a13 25/06/2020 13:50 Carles Marti

Changed collision_bottom option name to min_coll_height
a3f617bc 24/06/2020 09:18 Carles Marti

Updated tests for reading norm_vect
821dca42 23/06/2020 11:08 Carles Marti

Check for options 'code', 'subm_script' is consistent with dry runs and running locally.
0dfa15ff 16/06/2020 12:50 Carles Marti

Changed input option from collision_bottom_z to collision_bottom
ab2d90e2 15/06/2020 08:46 Carles Marti

Added surf_file and molec_neigh_ctrs options to the input reading. Added hematite surface file to tests.
c845c6f2 11/06/2020 19:05 Carles Marti

Included surf_file, molec_neigh_ctrs and surf_norm_vect as input parameters
4533134f 11/06/2020 18:20 Carles Marti

str2list accepts float numbers if it is called with the func=float argument.

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