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b6d8531583
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Accelerated S^2
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2015-07-14 01:06:28 +02:00 |
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Emmanuel Giner
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d9ebed61db
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Merge pull request #2 from scemama/master
MRCC utils
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2015-07-13 18:31:05 +02:00 |
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4dbe5dcd5d
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read_wf has to be true for mrcc
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2015-07-13 18:26:34 +02:00 |
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0228909819
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Renamed mrcc in mrcc_cassd
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2015-07-13 18:05:19 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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cc89da9db3
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minor modiff in bitmasks.irp.f
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2015-07-13 14:55:06 +02:00 |
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70423eb4f0
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Corrected bug for CO2 in pseudopotentials
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2015-07-07 16:25:17 +02:00 |
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Thomas Applencourt
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63055bbbce
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Beter doc
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2015-07-06 14:18:11 +02:00 |
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Anthony Scemama
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dd30c6ce74
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Merge pull request #93 from scemama/master
Working MRCC, sorted .gitignore and $QP_ROOT in comments
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2015-07-04 00:17:02 +02:00 |
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58ada7058f
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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01418be1c7
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
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2015-07-03 23:56:32 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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Manu
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fb1e97ce1a
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bug in mrcc with tiny matrix for the dressing
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2015-07-03 18:50:07 +02:00 |
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
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Thomas Applencourt
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cccc90ea1e
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Re add EZFIO_file/README.rst
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2015-07-03 15:40:25 +02:00 |
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Thomas Applencourt
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23f03e252e
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Fix #92
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2015-07-03 15:07:24 +02:00 |
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72dbdff2c6
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Add truncate_wf in Determinants
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2015-07-03 14:55:09 +02:00 |
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cc744730db
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Cleaned MRCC
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2015-07-03 14:42:55 +02:00 |
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Anthony Scemama
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8b9a3d6507
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Merge pull request #17 from LCPQ/master
Working MRCC
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2015-07-03 14:37:59 +02:00 |
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Thomas Applencourt
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028b56d040
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Remove Ezfio_files/README.rst to git. Change to many time
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2015-07-03 14:32:22 +02:00 |
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Thomas Applencourt
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15a7b0e367
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Merge pull request #91 from TApplencourt/master
Fix update Readme
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2015-07-03 14:21:36 +02:00 |
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Thomas Applencourt
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85c6ed2d12
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Fix doc never remake
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2015-07-03 13:37:10 +02:00 |
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Thomas Applencourt
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adc82bb35e
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Maj the doc for loc_cele
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2015-07-03 12:40:48 +02:00 |
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Thomas Applencourt
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f93eeac8e2
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Realy fix #84
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2015-07-03 12:35:24 +02:00 |
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Thomas Applencourt
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e91c676dd6
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Merge pull request #24 from LCPQ/master
Merge with eginer
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2015-07-03 12:24:01 +02:00 |
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Thomas Applencourt
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09da801b1d
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Fix #87
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2015-07-03 12:18:02 +02:00 |
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Thomas Applencourt
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3d37e2895d
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Merge pull request #90 from eginer/master
mrcc (var) is ok
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2015-07-03 12:14:53 +02:00 |
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Manu
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517c1a14ac
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MRCC(Var) converges
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2015-07-03 11:49:07 +02:00 |
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Thomas Applencourt
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c1d57e354f
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Rename in ddci
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2015-07-03 11:03:12 +02:00 |
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Thomas Applencourt
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ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
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Thomas Applencourt
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5b24f53ab6
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Workaround for ezfio bug
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2015-07-02 18:51:08 +02:00 |
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Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
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19ec3a7d3c
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Move electrons_ezfio.confing into EZFIO.cfg
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2015-07-02 16:00:59 +02:00 |
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Thomas Applencourt
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30dcb63621
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Move aos_ezfio.confing into EZFIO.cfg
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2015-07-02 15:55:57 +02:00 |
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Thomas Applencourt
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26b19573e0
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Merge pull request #89 from TApplencourt/master
Fix ocaml makefile
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2015-07-02 10:37:05 +02:00 |
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Thomas Applencourt
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0cf1ccf74e
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Fixe makefile for the ocaml to always update executable list
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2015-07-02 10:08:04 +02:00 |
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Thomas Applencourt
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a67fd36524
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Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Thomas Applencourt
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7553b0877c
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Remove the raise, for only show the 'source message' / cleaning configure
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2015-07-02 09:40:21 +02:00 |
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Thomas Applencourt
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46fe6fcc92
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Merge pull request #23 from LCPQ/master
Merge with scemama
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2015-07-02 09:22:03 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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Anthony Scemama
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910e9683a9
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Merge pull request #88 from scemama/master
Better configure script
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2015-07-01 21:08:03 +02:00 |
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3386f90af4
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QP_ROOT substitution in configure
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2015-07-01 19:40:39 +02:00 |
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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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fb8d11feac
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-07-01 19:16:55 +02:00 |
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Anthony Scemama
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270f81e5f1
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Merge pull request #16 from LCPQ/master
merge master lcpq repo
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2015-07-01 19:16:42 +02:00 |
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Anthony Scemama
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65400fc876
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Merge pull request #86 from TApplencourt/master
Corect cleaning module
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2015-07-01 19:15:31 +02:00 |
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7dcc82c223
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-06-30 10:46:53 +02:00 |
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b3996d7b4d
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Minor changes
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2015-06-30 10:46:50 +02:00 |
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Anthony Scemama
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5d32549325
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Merge pull request #15 from LCPQ/master
Merge with Manu
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2015-06-30 10:44:43 +02:00 |
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Thomas Applencourt
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9a1f83d1b8
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Simplify qp_create_ninja and beter debug in module_handler
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2015-06-30 10:34:28 +02:00 |
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