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Révisions

# Date Auteur Commentaire
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
44e987cb 14/04/2020 19:38 Carles Marti

Included requirements file to make installation easier.
c93ea24c 14/04/2020 19:11 Carles Marti

Incorporated ammend from previous commit. Merge branch 'v2' of http://forge.cbp.ens-lyon.fr/git/dockonsurf into v2
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.
a234c0e8 14/04/2020 11:57 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
b5163003 09/04/2020 20:18 Carles Marti

Commented out useless print statement
8949edd0 09/04/2020 19:35 Carles Marti

Reformat and cleaning the code for improved readability and adequate it to PEP 8 conventions.
5cc4994b 09/04/2020 19:32 Carles Marti

Include errors in the log, improved error handling by catching new errors.
b77be9ad 09/04/2020 18:54 Carles Marti

Written the docstrings to document the code following the PEP 257 conventions
557f8db5 09/04/2020 13:11 Carles Marti

Included modules subdirectory in the system path. Changed the log message to show now the timestamp. Improved code readability.
b5b2af64 09/04/2020 13:09 Carles Marti

Possible errors are now printed in both the screen and the log file. More errors are now handled properly.
5bfea9b9 09/04/2020 13:01 Carles Marti

Commented out useless print statement
8ab593ee 07/04/2020 21:01 Carles Marti

Implemented the read coordinates module working to read xyz and mol files and obtain rdkit and ase objects to work with
ed7db2ce 07/04/2020 20:41 Carles Marti

Added indentation to read variables in the log file to increase readability
a02c931d 07/04/2020 20:40 Carles Marti

Added error handling functionality to input str2lst function
ec35a9b4 07/04/2020 15:19 Carles Marti

Refactoring code by creating modules directory and moving dos_input.py into it.
e82f843d 06/04/2020 22:09 Carles Marti

Added first version of main dockonsurf.py script including logging, parsing arguments and reading the input.
5f03657f 06/04/2020 21:22 Carles Marti

further modified .gitignore

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