Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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Emmanuel Giner
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9121d1a604
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corrected bugs in fock for MRPT
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2016-09-08 15:48:52 +02:00 |
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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
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Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
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Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
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2016-08-30 14:10:52 +02:00 |
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Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
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2016-08-26 20:06:43 +02:00 |
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Emmanuel Giner
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35e4e5fde3
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forgot the pt2_new.irp.f
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2016-08-26 18:01:41 +02:00 |
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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +02:00 |
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Emmanuel Giner
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83f77b61c8
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Two body dm implemented
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2016-04-18 20:49:49 +02:00 |
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Emmanuel Giner
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e432c470a1
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begin DFT in qp
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2016-04-17 23:30:04 +02:00 |
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Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +02:00 |
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Emmanuel Giner
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80cf1472ca
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added the two body dm alpha beta
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2016-04-04 17:28:49 +02:00 |
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Emmanuel Giner
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1b376ec135
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rm Molden/aos.irp.f
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2016-03-15 01:16:56 +01:00 |
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Emmanuel Giner
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7c01f2c003
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moved Molden/aos.irp.f in AO_Basis/aos.irp.f
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2016-03-15 01:16:24 +01:00 |
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Emmanuel Giner
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04e52f0053
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Merge pull request #2 from LCPQ/master
Merge the changes of Lorenzo Tenti on print_mo
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2016-03-15 01:25:07 +01:00 |
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Emmanuel Giner
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3223f9a14c
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Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
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2016-03-15 01:23:00 +01:00 |
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Lorenzo Tenti
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87f57a1f79
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Deleted debug prints in configure
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2016-03-14 18:08:56 +01:00 |
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Emmanuel Giner
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7d1974d530
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Merge pull request #156 from eginer/master
FOBO-SCF algorithm in a stable version,
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2016-03-14 17:57:11 +01:00 |
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Lorenzo Tenti
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e195d9572c
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Merge branch 'LCPQ-master'
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2016-03-14 17:49:26 +01:00 |
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Lorenzo Tenti
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045d116bd3
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
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2016-03-14 17:49:10 +01:00 |
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Lorenzo Tenti
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34dce5e161
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Now print_mo works with the new version of Molden, loc_cele fixed.
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2016-03-14 17:32:20 +01:00 |
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Emmanuel Giner
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470a6d51c9
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rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
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2016-03-14 16:21:05 +01:00 |
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Emmanuel Giner
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5b3fbf792d
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Merge branch 'LCPQ-master'
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2016-03-14 16:12:55 +01:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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4cef44732e
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Program FOBO-SCF works
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2016-03-14 16:01:55 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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Thomas Applencourt
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fbcddd5b62
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Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
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2016-03-10 08:40:20 +01:00 |
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Anthony Scemama
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66ce404ca4
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Merge pull request #155 from scemama/master
Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:25:57 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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TApplencourt
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92094534e2
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Fix qmc pack converter
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2016-03-07 10:51:11 +01:00 |
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Thomas Applencourt
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7c0c3e0391
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Merge pull request #153 from scemama/master
Fixed #152 and corrected qp_edit bug
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2016-03-04 13:57:19 +01:00 |
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e1707d4313
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Merge branch 'master' into develop
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2016-03-04 12:19:51 +01:00 |
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58cfe027d4
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Merge branch 'LCPQ-master'
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2016-03-04 12:14:09 +01:00 |
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46e7005e7b
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Fixed #152
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2016-03-04 12:11:38 +01:00 |
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5dd55ffab9
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Corrected bug in qp_edit determinants
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2016-03-04 11:58:22 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
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Merge pull request #149 from scemama/master
Distributed PT2
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2016-03-04 11:56:02 +01:00 |
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TApplencourt
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54a001743b
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qmcpack Transform +/- -> 10
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2016-03-01 15:42:16 +01:00 |
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TApplencourt
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590b0d6edb
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Fix qmcpack convert
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2016-02-29 11:26:33 +01:00 |
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Thomas Applencourt
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3f38c8a81c
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It seem the Second 64 is always 0 in psi_det
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2016-02-26 17:07:36 +01:00 |
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Thomas Applencourt
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fa2499bc4e
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Z are now Z effectif in block.
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2016-02-26 14:17:05 +01:00 |
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0e4b6c0b53
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Minor change
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2016-02-23 09:21:29 +01:00 |
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b019cd04f0
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Only 10k determinants max in qp_edit
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2016-02-22 23:33:30 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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d49dcb7d8f
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Terminating ZMQ context when parallel calculation is finished
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2016-02-22 19:41:41 +01:00 |
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f71fa7ff6b
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Reduced memory in qp_edit
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2016-02-19 23:53:23 +01:00 |
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32208d35f9
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Using streams in determinants
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2016-02-19 23:46:16 +01:00 |
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