Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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323da5e449
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Get IRP from LCPQ
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2015-04-13 13:21:58 +02:00 |
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Thomas Applencourt
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e740bfa8bc
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Fixing .gitignore
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2015-04-13 13:19:54 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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Thomas Applencourt
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4cd77e1ec8
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HOT FIX for the bug
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2015-04-13 10:23:03 +02:00 |
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Thomas Applencourt
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92ce14a9b0
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true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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Thomas Applencourt
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db30bb8ec4
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ezfio_v1_to_v2.py
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2015-04-13 09:41:33 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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Thomas Applencourt
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5962aff7ee
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:51:46 +02:00 |
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Thomas Applencourt
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409660b0c6
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:20:28 +02:00 |
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Thomas Applencourt
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96fed344ef
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Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:08:06 +02:00 |
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Thomas Applencourt
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c1d69942c0
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working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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Thomas Applencourt
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0ebbe6f820
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Working put_pseudo_in_ezfio
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2015-04-10 14:43:03 +02:00 |
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Thomas Applencourt
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1cb79a58a4
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Realy ugly (need to use create_ez and set alpha and beta), but working
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2015-04-10 09:43:28 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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Thomas Applencourt
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64ea60c727
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Working Local
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2015-04-07 16:59:42 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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fe3c2bb875
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Minor changes
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2015-04-03 14:26:14 +02:00 |
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Thomas Applencourt
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e5c2d5ee65
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add michel routine
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2015-04-03 13:34:27 +02:00 |
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Thomas Applencourt
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2a58db3f77
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Fix conflicts
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2015-04-02 15:03:30 +02:00 |
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Thomas Applencourt
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11c0013992
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Autobuild qp_edit.ml
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2015-04-02 14:46:24 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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Thomas Applencourt
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295579b7d9
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Add docopt for a beter ei_handler.py cli
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2015-04-02 10:28:44 +02:00 |
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Thomas Applencourt
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88db8c9ae6
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Add new type Disk_access (Read Write None)
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2015-04-01 14:14:01 +02:00 |
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Thomas Applencourt
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ba805c3d8e
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'=' is not alowed in EZFIO.cfg. Ocaml bug
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2015-03-31 11:41:07 +02:00 |
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Thomas Applencourt
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2c0480fcd8
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Ocaml generator need l_ezfio_name and not l_provider
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2015-03-31 11:14:45 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
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Thomas Applencourt
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4c3803f383
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Add mo_guess into EZFIO.cfg
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2015-03-30 16:50:27 +02:00 |
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Thomas Applencourt
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96d69921ff
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Beter doc for ei_handler
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2015-03-30 14:56:00 +02:00 |
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Thomas Applencourt
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580d2a26df
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-03-30 11:59:36 +02:00 |
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Thomas Applencourt
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ed0aaefbea
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Merge pull request #3 from LCPQ/master
Merge
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2015-03-30 12:13:02 +02:00 |
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Thomas Applencourt
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757b785f30
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Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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d458696fcb
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Add convert_ezfio.sh
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2015-03-30 11:21:34 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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6bdbe6a78c
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Cleaning ei_handler.py
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2015-03-30 09:45:00 +02:00 |
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Thomas Applencourt
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d76f3683e1
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Fixed ocaml generator
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2015-03-27 18:15:23 +01:00 |
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Thomas Applencourt
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ba190353e8
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ei_handler now handle ezfio_default
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2015-03-27 17:25:57 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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Thomas Applencourt
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5845768b31
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Cleaning ezfio_generate_ocaml
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2015-03-27 11:20:22 +01:00 |
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Thomas Applencourt
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7db2751cdb
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Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
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2015-03-27 10:44:39 +01:00 |
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6e4523524b
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Fixed IRPF90 environment variable
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2015-03-27 09:45:37 +01:00 |
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