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dockonsurf / modules @ d8a6314e

Nom Taille
__init__.py 0 octet
config_arg.py 350 octet
config_log.py 641 octet
dos_input.py 22,04 ko
read_coords.py 2 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
d8a6314e 21/04/2020 11:06 Carles Marti

Moved the printing of input variables from dockonsurf.py to dos_input.py

57710094 14/04/2020 19:54 Carles Marti

Created specific module for the reading of command-line arguments and transferred the relevant commands into it

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

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

8887f41d 14/04/2020 18:23 Carles Marti

Refactor file dos_input.py, every option is read and checked its value with a specific function for the purpose.
Included the possibility to run the file as standalone program.

faf8bd1f 13/04/2020 17:00 Carles Marti

Added empty init file to ease importing modules

9f7bb440 11/04/2020 20:42 Carles Marti

Increase of the input errors that get caught by the program, change how the logger is setup, its message format and how it is organized internally.

79e3db42 11/04/2020 20:38 Carles Marti

Reformat files and extend documentation

b606c71a 11/04/2020 20:18 Carles Marti

Moved the input file option from 'Global' to each relative section and changed the values of options to non-default ones.

4381145e 09/04/2020 20:20 Carles Marti

Include errors in the log, improved error handling by catching new errors.

e23f119b 09/04/2020 20:19 Carles Marti

Written the docstrings to document the code following the PEP 257 conventions

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