TApplencourt
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f121c51b14
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Add dump, remove db
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2016-01-15 10:09:24 +01:00 |
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Thomas Applencourt
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35ac8bcdb6
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Delete a ' in `cond_sql_or` doc
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2015-04-29 18:18:28 +02:00 |
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Thomas Applencourt
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2027cabe98
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Add os.path.join when needed thx to @berguis
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2015-04-29 17:43:56 +02:00 |
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Thomas Applencourt
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4b335fbd08
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Update gamess.py for python 2.6 format
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2015-03-27 20:04:45 +01:00 |
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Thomas Applencourt
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08220ea2f5
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Finish python 2.6 support
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2015-03-26 19:37:30 +01:00 |
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Thomas Applencourt
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f1ca1c2dfb
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Add ordered_dict recipe for python 2.6 support
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2015-03-26 19:32:26 +01:00 |
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Thomas Applencourt
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a313b3e243
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Case insensitif for get_basis_data
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2015-03-25 19:57:52 +01:00 |
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Thomas Applencourt
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ce66ab2a93
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Last line
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2015-03-25 16:07:06 +01:00 |
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Thomas Applencourt
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0ef6afb2a6
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Fix number ele
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2015-03-25 16:03:57 +01:00 |
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Thomas Applencourt
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b7b1436067
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Typo
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2015-03-24 13:59:59 +01:00 |
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Thomas Applencourt
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3735ff8199
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Make a warning
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2015-03-24 13:56:46 +01:00 |
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Thomas Applencourt
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7ce8bfcbca
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Delete check_validation
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2015-03-23 15:37:55 +01:00 |
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Thomas Applencourt
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4660f56711
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Remove main in EMSL_LOCAL
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2015-03-23 15:24:35 +01:00 |
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Thomas Applencourt
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db5695b4bf
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Static method from list_format
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2015-03-23 15:12:23 +01:00 |
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Thomas Applencourt
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9a70c61df8
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abspoath for EMSL_DUMP
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2015-03-23 15:05:24 +01:00 |
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Thomas Applencourt
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ba894264d4
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Minor doc
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2015-03-23 14:56:12 +01:00 |
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Thomas Applencourt
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0e7af4546e
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Add db/Pseudo for Burkatzki, Filippi and Dolg data
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2015-03-23 10:49:09 +01:00 |
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Thomas Applencourt
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85590ee477
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Fix ~ in db path
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2015-03-18 15:29:03 +01:00 |
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Thomas Applencourt
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cf6314f405
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Debug set to false
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2015-03-18 13:33:54 +01:00 |
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Thomas Applencourt
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cfb4759273
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Doc
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2015-03-17 18:03:03 +01:00 |
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Thomas Applencourt
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7d146f0e8a
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Adding parser...
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2015-03-17 17:32:37 +01:00 |
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Thomas Applencourt
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496ef739b3
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Little optimisation
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2015-03-17 16:11:01 +01:00 |
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Thomas Applencourt
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baebe0de19
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Change organisation
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2015-03-17 15:39:51 +01:00 |
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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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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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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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7c6812f258
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New design for basis set
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2015-01-20 14:20:06 +01:00 |