Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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Emmanuel Giner
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bd91472407
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selected integrals is ok
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2016-10-12 21:29:15 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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Emmanuel Giner
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50d1f364e0
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Phase problem fixed
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2016-09-20 12:04:48 +02:00 |
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Emmanuel Giner
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376e4940db
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second order works for 2p
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2016-09-19 18:06:34 +02:00 |
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Emmanuel Giner
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c6b7acbc4e
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definitive version for the second order of 1h2p and 2h1p
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2016-09-19 13:38:37 +02:00 |
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Emmanuel Giner
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a73461035f
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second order ok for 2h1p
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2016-09-18 20:53:28 +02:00 |
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Emmanuel Giner
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fbb1409b35
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second order for 1h2p with mono excitations
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2016-09-18 19:46:13 +02:00 |
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Emmanuel Giner
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c2e04c647c
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Interaction with Dyall Hamiltonian for the third order
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2016-09-15 21:21:41 +02:00 |
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Emmanuel Giner
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8a94e0e972
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working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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Emmanuel Giner
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0ebfef5233
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new way works for the 1h2p
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2016-09-11 13:13:46 +02:00 |
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Emmanuel Giner
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8ad7a5c82f
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merging with new way
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2016-09-10 17:00:34 +02:00 |
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Emmanuel Giner
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156cbbdb27
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New way pt2 is ok for 2h1p
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2016-09-10 16:51:09 +02:00 |
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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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a6dced35ac
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strange things in MRPT
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2016-09-08 12:28:02 +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 |
|
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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