Thomas Applencourt
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0af5cb6fa1
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Add gaussian 94 support
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2015-03-17 15:03:38 +01:00 |
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Thomas Applencourt
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68d5349857
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Treat L
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2015-03-17 14:31:40 +01:00 |
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Thomas Applencourt
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2c6a77cbf8
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Add check_validity.py
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2015-03-17 14:30:19 +01:00 |
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Thomas Applencourt
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29f7adaa3f
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Add dict for testing
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2015-03-16 19:24:39 +01:00 |
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Thomas Applencourt
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ec0fc43bf8
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Add format in db
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2015-03-16 19:10:55 +01:00 |
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Thomas Applencourt
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84a7bc70f7
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Add format
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2015-03-16 17:59:54 +01:00 |
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Thomas Applencourt
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da966e6c3c
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Add format
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2015-03-16 16:54:00 +01:00 |
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Thomas Applencourt
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a7dba23654
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pep 8
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2015-03-16 15:48:02 +01:00 |
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Thomas Applencourt
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a773c4ed06
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Need format un get_basis_data now. For test ! Need cleaning.
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2015-03-16 15:46:27 +01:00 |
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Thomas Applencourt
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b6503406f8
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Debug / Typo / Split parser in new parser.py
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2015-03-16 14:35:25 +01:00 |
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Thomas Applencourt
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4f8c21368e
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pep 8
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2015-03-16 09:22:15 +01:00 |
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Thomas Applencourt
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2245fc2a0f
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Doc
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2015-03-14 23:05:00 +01:00 |
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Thomas Applencourt
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f5464a0f25
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pep8
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2015-03-12 14:30:43 +01:00 |
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Thomas Applencourt
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762eeb521e
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Add standar list_basis format aka - 'name' (mo) || des
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2015-03-12 14:29:31 +01:00 |
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Thomas Applencourt
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4ec899d1f1
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Fix () in filter for list_basis
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2015-03-12 14:28:02 +01:00 |
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Thomas Applencourt
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d84ff1e538
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Consitency for the naming convention
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2015-03-12 14:16:49 +01:00 |
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Thomas Applencourt
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a8c430d669
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Add --check for checking the output
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2015-03-12 14:04:42 +01:00 |
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Thomas Applencourt
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18bc6bf347
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Cleaning, Pep 8
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2015-03-12 10:50:42 +01:00 |
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Thomas Applencourt
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5c2e20af96
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Fix string_to_nb_mo
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2015-03-12 09:53:52 +01:00 |
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Thomas Applencourt
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b5471ae36d
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Remove L traitement
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2015-03-12 09:49:06 +01:00 |
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Thomas Applencourt
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0267d41e4f
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pep8
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2015-03-11 10:37:15 +01:00 |
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Thomas Applencourt
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532621736c
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Typo
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2015-03-11 10:36:05 +01:00 |
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Thomas Applencourt
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8a756a465a
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Topologie, Doc, and glob
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2015-03-11 10:32:44 +01:00 |
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Thomas Applencourt
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70553f1779
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Suport of --average_number_mo
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2015-03-10 19:30:11 +01:00 |
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Thomas Applencourt
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57c4ac024d
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No debug print...
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2015-03-10 09:09:11 +01:00 |
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Thomas Applencourt
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284c697fab
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Fix #8 Same coef in L for S and P issue
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2015-03-10 09:03:22 +01:00 |
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Thomas Applencourt
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05553ec132
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And number of line
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2015-02-27 14:32:09 +01:00 |
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Thomas Applencourt
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1729a48591
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Add rought estimation of number of basis
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2015-02-27 11:52:25 +01:00 |
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Thomas Applencourt
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377297deb7
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try except else
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2015-01-26 09:00:53 +01:00 |
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Thomas Applencourt
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ad2a00cfb9
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Example of use
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2015-01-20 14:24:44 +01:00 |
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Thomas Applencourt
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7c6812f258
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New design for basis set
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2015-01-20 14:20:06 +01:00 |
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Thomas Applencourt
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d9fdab2469
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Beter ergonomy
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2015-01-16 16:51:56 +01:00 |
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Thomas Applencourt
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dc52d30fac
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Check db in many way
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2015-01-16 09:38:12 +01:00 |
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Thomas Applencourt
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be9c65f77d
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Merge pull request #7 from scemama/master
Correction to issue #6
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2015-01-16 08:23:15 +01:00 |
 Anthony Scemama
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26ea3373b6
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Corrects issue #6
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2015-01-15 23:19:40 +01:00 |
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Anthony Scemama
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13b8c56766
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Merge pull request #1 from TApplencourt/master
Merge
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2015-01-15 22:56:23 +01:00 |
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Thomas Applencourt
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680a26e575
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Update README.md
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2015-01-13 10:09:57 +01:00 |
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Thomas Applencourt
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502d3dd77e
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Update README.md
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2015-01-13 10:07:13 +01:00 |
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Thomas Applencourt
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d9aa10f258
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Update README.md
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2015-01-13 10:01:33 +01:00 |
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Thomas Applencourt
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ed3765d4b0
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Update README.md
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2015-01-12 20:52:01 +01:00 |
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Anthony Scemama
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addfdbdf31
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Update README.md
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2015-01-12 16:35:11 +01:00 |
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Thomas Applencourt
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845d9d6f6c
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Update README.md
Gif !!!
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2015-01-12 16:01:52 +01:00 |
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Thomas Applencourt
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50216ccaf2
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Reput pip install request
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2015-01-12 14:22:13 +01:00 |
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Thomas Applencourt
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038b89645d
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Merge pull request #5 from scemama/master
Simplified try/except with docopt
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2015-01-12 14:21:39 +01:00 |
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Anthony Scemama
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4caf917c36
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Simplified try/except with docopt
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2015-01-12 12:22:18 +01:00 |
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Thomas Applencourt
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edca17607b
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Add elets_abrev
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2015-01-09 17:29:59 +01:00 |
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Thomas Applencourt
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80c69ae88a
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New db working
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2015-01-09 16:32:40 +01:00 |
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Thomas Applencourt
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cf1e3768d7
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New db
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2015-01-09 15:44:03 +01:00 |
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Thomas Applencourt
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5314b7b204
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Bug cause by a = b = []
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2015-01-09 14:26:54 +01:00 |
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Thomas Applencourt
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01d5928155
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Working (maybe) L convertion
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2015-01-09 14:01:27 +01:00 |