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dockonsurf / tests @ f16ebc80

Nom Taille
acetic.mol 786 octet
acetic.xyz 406 octet
cp2k.inp 2,35 ko
cp2k.sub 857 octet
good.inp 1014 octet
hematite.xyz 10,82 ko
refine.inp 0 octet
screen.inp 0 octet
test_dos_input.py 6,81 ko
test_formats.py 1,65 ko
test_isolated.py 1,49 ko
wrong.inp 1,19 ko

Dernières révisions

# Date Auteur Commentaire
c25aa299 09/09/2020 17:56 Carles Marti

Implemented the possibility to chose the surface H acceptors
7dd94df7 03/09/2020 13:03 Carles Marti

Implemented Chemcat Angles
09c3325a 31/07/2020 16:43 Carles Marti

A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.
4670488d 31/07/2020 15:30 Carles Marti

Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.
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.

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