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dockonsurf / tests / test_dos_input.py @ 0dfa15ff

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# Date Auteur Commentaire
0dfa15ff 16/06/2020 12:50 Carles Marti

Changed input option from collision_bottom_z to collision_bottom

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.

65039b51 23/05/2020 18:40 Carles Marti

Added tests for the reading of subm_script and project_name options. Changed tests/isolated.inp to tests/cp2k.inp as its content is irrelevant for testing. Reformated the import of modules in the test.

03fab2dd 23/05/2020 18:22 Carles Marti

Check if the input file of the code used for calculations is readable by the relevant library. Removed project_name from the mandatory options in Global.

9fd1daa6 20/05/2020 00:23 Carles Marti

Removed non used options from input and added new option on tests

a5c74494 01/05/2020 17:49 Carles Marti

Revert "Changed rmsd for rms"

This reverts commit 5571316d

b1f6e69d 28/04/2020 16:11 Carles Marti

Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.

5571316d 25/04/2020 11:29 Carles Marti

Changed rmsd for rms

95dc2c8e 21/04/2020 19:22 Carles Marti

Included, the necessity to specify the molecule file to be adsorbed, in the input.

4607d5ea 14/04/2020 18:59 Carles Marti

Included tests to the implemented functions to check new commits don't mess things up