Thomas Applencourt
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c283e6b688
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Change create_module.sh into qp_create_module.sh and so on
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2015-05-04 16:03:38 +02:00 |
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Thomas Applencourt
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df086e5edd
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Remove check_dependencies.sh, is no handle by module_handler.py
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2015-05-04 15:53:42 +02:00 |
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b2a6161083
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No more SVD in spindeterminants
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2015-05-04 15:20:14 +02:00 |
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Thomas Applencourt
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fdc415b4a2
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Rename only_children... into module_handler.py
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2015-05-04 15:03:53 +02:00 |
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Thomas Applencourt
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0199fc1374
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Add error message to only_children_to...
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2015-05-04 14:44:30 +02:00 |
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Thomas Applencourt
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30ba1fb5c4
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Add dot file to only_children_to_all_genealogy.py
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2015-05-04 12:30:31 +02:00 |
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Thomas Applencourt
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6316d5a1fd
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Cleaning only_children_to_all_genealogy.py
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2015-05-04 10:30:22 +02:00 |
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Thomas Applencourt
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cdc9f46428
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Suport pseudo in qp_create
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2015-05-02 14:50:23 +02:00 |
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Thomas Applencourt
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f17cccf38e
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Suport pseudo in qp_create
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2015-05-02 13:43:59 +02:00 |
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Thomas Applencourt
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e5096621f2
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Fix set_pseudo_integrals_do_pseudo = False in test
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2015-05-02 13:29:57 +02:00 |
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Thomas Applencourt
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a531fa6b29
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Add Pseudo_integrals folder
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2015-05-02 12:58:21 +02:00 |
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Thomas Applencourt
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1806b97cb8
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Merge branch 'Pseudo'
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2015-05-01 10:42:38 +02:00 |
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Thomas Applencourt
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af52b1c4c3
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Fix merge issue
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2015-05-01 10:37:05 +02:00 |
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Thomas Applencourt
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03af3bcf73
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Update only_chidren_to_all_genealogy.py with relative path
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2015-04-30 20:31:27 +02:00 |
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Thomas Applencourt
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acb6b7b16a
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Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
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2015-04-30 18:56:04 +02:00 |
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Thomas Applencourt
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5d29f3c8d9
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Put prepare_ezfio.sh in ezfio_interface/
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2015-04-30 14:27:32 +02:00 |
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Thomas Applencourt
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57f2050fb8
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Move upgrade script into upgrade folder
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2015-04-30 14:20:08 +02:00 |
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Thomas Applencourt
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281dd89c25
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Move create script into create folder
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2015-04-30 14:10:41 +02:00 |
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Thomas Applencourt
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c1c3285cec
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Move install script into install folder
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2015-04-30 14:05:04 +02:00 |
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Thomas Applencourt
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24b4e1b7ca
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Move install script into install
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2015-04-30 14:01:57 +02:00 |
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Thomas Applencourt
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3badfe5a7f
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Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom
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2015-04-29 14:34:14 +02:00 |
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Thomas Applencourt
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1938425cfe
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Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
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2015-04-28 18:12:16 +02:00 |
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Thomas Applencourt
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185616f7e3
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Add capitzalise to EZFIO_convert_output for consitenciy
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2015-04-28 14:03:44 +02:00 |
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Thomas Applencourt
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14b50bf1eb
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Add docopt installation
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2015-04-27 17:08:07 +02:00 |
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Thomas Applencourt
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0199837d2c
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Merging...
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2015-04-21 17:51:30 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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cda3a5ee9c
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Working !
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2015-04-21 17:43:03 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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dcd4017cb9
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Fix conflict
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2015-04-20 16:08:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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Thomas Applencourt
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d45e611dad
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Print is_bool() to debug in travis ci, canot see the bug in my machine
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2015-04-16 14:31:28 +02:00 |
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Thomas Applencourt
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654b190506
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stirp to strip()
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2015-04-16 13:57:00 +02:00 |
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Thomas Applencourt
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74c9e03e2a
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Try to solve the 'Bool.of_string: expected true or false but got True'
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2015-04-16 13:35:29 +02:00 |
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Thomas Applencourt
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374c2c003c
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Rename qp_convert and major cleaning in it
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2015-04-16 10:59:45 +02:00 |
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Thomas Applencourt
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989fd4bc07
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Add qp_convert_ezfio_v1_to_v2.sh
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2015-04-14 09:54:04 +02:00 |
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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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056675fdf3
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Fixed executables list in data
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2015-03-26 23:53:33 +01:00 |
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Thomas Applencourt
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04514b5b4f
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First try for read snipet
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2015-03-26 22:07:44 +01:00 |
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Thomas Applencourt
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55580d8eb6
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Doc in ezfio_interace.py
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2015-03-26 21:10:09 +01:00 |
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Thomas Applencourt
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b2f3e32e3c
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Behing AGILE : Remove a non using opt
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2015-03-26 20:45:51 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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Thomas Applencourt
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3c368023e9
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Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program
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2015-03-26 20:04:05 +01:00 |
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Thomas Applencourt
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7e1c45bedd
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Now ezfio_interface.py work in Python 2.6
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2015-03-26 19:27:46 +01:00 |
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Thomas Applencourt
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1a2a61edbc
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Spaces
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2015-03-26 17:04:57 +01:00 |
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Thomas Applencourt
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91ac5cc2a8
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Add pickle to ezfio_interface.py
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2015-03-26 14:50:19 +01:00 |
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Thomas Applencourt
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69490976fd
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Doc and typo
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2015-03-26 14:35:09 +01:00 |
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Thomas Applencourt
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8ffdd3bc4f
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provider.irp.f90 only read value in ezfio. Is value is not set, just exit
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2015-03-26 14:28:32 +01:00 |
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Thomas Applencourt
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22bae15794
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PEP 8 in ezfio_with_default and typo
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2015-03-26 12:52:07 +01:00 |
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Thomas Applencourt
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246cc66936
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Typo and remove print
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2015-03-26 12:27:53 +01:00 |
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