Révision :

Révisions

# Date Auteur Commentaire
082685ad 04/12/2020 11:13 Carles Martí

Print the most stable conformer at the isolated stage.
7d37379d 03/12/2020 18:06 Carles Martí

Corrected bug when running with CP2K. No potcar_dir needs to be defined.
2164e2f3 01/12/2020 19:12 Carles Martí

Updated README.md and requirements.txt.
58ede1f9 01/12/2020 18:42 Carles Martí

Changed TODOs.
6bbda834 01/12/2020 18:40 Carles Martí

First version of the README.md.
a06f4136 01/12/2020 18:40 Carles Martí

Added CNRS website to LICENSE.
0029ac02 01/12/2020 18:09 Carles Martí

Added License.
328d2f40 01/12/2020 10:46 Carles Martí

Merge branch 'v2'
34db60ce 01/12/2020 10:37 Carles Martí

Added files to .gitignore
f349bb54 30/11/2020 18:09 Carles Marti

Implemented the automatic generation of POTCAR files.
cdff1e47 30/11/2020 15:12 Carles Marti

Updated requirements.txt
ffa1b366 27/11/2020 20:15 Carles Martí

Check for finished calculations is done without assuming output files are named *.out.
b12eded7 27/11/2020 17:48 Carles Martí

Corrected bug. Wrong pid in the initial message.
556b41aa 27/11/2020 17:45 Carles Martí

Submit jobs in human order.
feff0e96 27/11/2020 17:38 Carles Martí

Added blank line at the end of requirements.txt.
ae097639 27/11/2020 17:29 Carles Martí

get_atom_coords now works on single sites and not on lists of sites-
dbef6e98 27/11/2020 17:19 Carles Martí

Read directories in human order.
bf33f563 27/11/2020 16:45 Carles Martí

Change how warnings are caught in log file to allow reformatting its message to be prettier.
07bba5bb 27/11/2020 13:52 Carles Martí

Log exceptions.
2320aec0 27/11/2020 13:50 Carles Martí

Added info message at start of DockOnSurf execution.
20c0887a 26/11/2020 19:32 Carles Martí

Daemonization of dockonsurf.py.
a5d76bfb 26/11/2020 18:03 Carles Martí

Coorected bug when reading cell from molec_file/surf_file.
25e7e44b 26/11/2020 16:45 Carles Martí

Centering molecule in the simulation cell to avoid problems at the screening stage.
30e34792 26/11/2020 11:24 Carles Martí

Corrected bug: exception not raised when atom type of h_acceptor is not a known atom type.
0d2f159a 24/11/2020 19:32 Carles Martí

Check that ase can read OUTCAR, else consider the calculation as unfinished.

« Précédent 1 2 3 4 ... 14 Suivant » (26-50/338) | Par page : 25, 50, 100

Formats disponibles : Atom