Révision :

Révisions

# Date Auteur Commentaire
0969983f 23/02/2021 18:19 Carles Martí

Improved Input Reference manual with internal references to sections.
cf980c86 17/02/2021 18:29 Carles Martí

Detect collision now uses height above the surface and not the value of the coordinate of the axis perpendicular to the surface.
86afe2ce 17/02/2021 12:51 Carles Martí

Added logo to the documentation
696281ae 17/02/2021 12:10 Carles Martí

Added requirements.txt file for building documentation
b6ccdde7 17/02/2021 11:23 Carles Martí

Merge branch 'master' of gitlab.com:lch_interfaces/dockonsurf
f6624e99 16/02/2021 20:53 Carles Martí

Updated documentation.
8dc0f506 16/02/2021 11:45 Carles Marti

Added sphinx requirement to build documentation
065f93d1 15/02/2021 16:59 Stephan Steinmann

add README
bb54197a 14/02/2021 18:41 Carles Marti

Added options in sample input file dockonsurf.inp
4fd2e6f0 11/02/2021 23:51 Carles Martí

Added documentation files.
b02197ea 11/02/2021 21:59 Carles Martí

Extended README.md
4e82c425 11/02/2021 19:45 Carles Martí

Extended the documentation
d33c8b1c 10/02/2021 16:47 Carles Martí

Updated README.md and added TODO.
1297d18b 27/01/2021 11:11 Carles Marti

Changed the use of largest value of the moments of inertia principal axis for the trace of the inertia tensor.
19567be2 10/12/2020 19:34 Carles Martí

Corrected bug. prep_cp2k was taking the original input_file instead of the new one with the updated Project_name.
96d422c7 10/12/2020 18:07 Carles Martí

Corrected bug when printing isolated and refinement most stable structures.
de04dab9 08/12/2020 18:55 Carles Martí

Print the relative energy, of the structures obtained at the refinement step, respect the most stable one.
9d16604c 08/12/2020 17:07 Carles Martí

Added TODO
d47a063f 04/12/2020 20:49 Carles Martí

Make a multidimensional numpy array instead of a list of numpy arrays.
8d2efb97 04/12/2020 20:48 Carles Martí

Add conformer info to the slab-molecule structure to allow traceability.
77f8c47b 04/12/2020 20:47 Carles Martí

Print a warning message if it's not possible to detect normal vector.
1d8c374e 04/12/2020 20:36 Carles Martí

Simplified the reading of coordinates and energies and the selection of conformers.
1f778710 04/12/2020 14:07 Carles Martí

Moved import statements from module to run_isolated function.
f07523a6 04/12/2020 14:06 Carles Martí

Implemented function to check if a file is binary.
f2f23abc 04/12/2020 14:06 Carles Martí

Changed docstring and variable names in check_finished_calcs to improvea readability.

1 2 3 ... 14 Suivant » (1-25/338) | Par page : 25, 50, 100

Formats disponibles : Atom