 Anthony Scemama
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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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Anthony Scemama
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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Anthony Scemama
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c83dc311b1
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Fix compiling with gfortran
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2017-12-18 10:19:23 +01:00 |
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Anthony Scemama
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af229e7028
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Load balancing in 4idx
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2017-12-14 14:04:21 +01:00 |
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Anthony Scemama
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31b3b7dd79
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Fixed 4 idx
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2017-12-12 22:56:09 +01:00 |
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Anthony Scemama
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2ede44f483
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Genius amazing parallelism
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2017-12-12 16:56:14 +01:00 |
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Anthony Scemama
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
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Anthony Scemama
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174496c523
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-12 15:28:52 +01:00 |
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Anthony Scemama
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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Anthony Scemama
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61d1a2b551
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Fixed old FCI:
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2017-12-08 17:07:28 +01:00 |
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Anthony Scemama
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660e87bb30
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Fixed one-body DM
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2017-12-08 17:02:26 +01:00 |
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Anthony Scemama
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f93cfb8a6f
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Revert 4idx
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2017-12-08 16:17:54 +01:00 |
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Anthony Scemama
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ad58d8c55d
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Removed ezfio_interface file
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2017-12-08 14:12:39 +01:00 |
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Anthony Scemama
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a3c3a32519
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-12-08 14:12:20 +01:00 |
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Anthony Scemama
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3747b3c2a8
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-08 14:07:14 +01:00 |
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Anthony Scemama
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f2da24ae4c
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Fixed psi_coef I/O bug
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2017-12-08 11:49:58 +01:00 |
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Anthony Scemama
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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Anthony Scemama
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2b1d6bc9fc
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Cleaning
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2017-12-08 09:45:18 +01:00 |
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Anthony Scemama
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4f0a90bf6a
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Fixed EZFIO
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2017-12-07 10:25:36 +01:00 |
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Anthony Scemama
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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Anthony Scemama
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f7d715ba6c
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CIS doesn't read wf
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2017-12-06 19:22:52 +01:00 |
garniron
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a14e69bdb7
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Merge branch 'master' into master
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2017-12-06 16:16:44 +01:00 |
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Anthony Scemama
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146e75b89a
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More tasks in AO-MO transformation
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2017-12-05 19:10:53 +01:00 |
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Anthony Scemama
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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Anthony Scemama
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44f91e4187
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MRCC merge with garniroy, broken
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2017-12-04 12:04:46 +01:00 |
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Anthony Scemama
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a846375d25
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MRCC stoch (#56)
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
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2017-12-04 10:49:37 +01:00 |
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Anthony Scemama
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7131a21be6
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Bug in analyze_wf
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2017-12-04 10:31:54 +01:00 |
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Anthony Scemama
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05ea4f54a9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-01 13:28:43 +01:00 |
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Anthony Scemama
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803d079b50
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Minor changes in slater rules
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2017-12-01 13:28:40 +01:00 |
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Anthony Scemama
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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Anthony Scemama
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f448c37461
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Overlap of multiple states
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2017-11-30 18:01:27 +01:00 |
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Anthony Scemama
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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Anthony Scemama
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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Anthony Scemama
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2dea5ea1af
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Indentation
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2017-11-29 13:56:48 +01:00 |
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Anthony Scemama
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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Anthony Scemama
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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Anthony Scemama
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f7831c033a
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Fixed read wf
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2017-11-29 12:17:01 +01:00 |
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Anthony Scemama
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3ac2e2d8c3
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Fixed CISD
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2017-11-29 10:06:55 +01:00 |
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Anthony Scemama
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8dd2dcb44f
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Reduced memory in 4idx
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2017-11-29 09:35:11 +01:00 |
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Anthony Scemama
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e4080ce676
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Fixed CAS_SD
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2017-11-28 18:20:26 +01:00 |
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Anthony Scemama
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ff8fcfa42b
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qdpt test
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2017-11-28 17:11:44 +01:00 |
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Anthony Scemama
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d680c85b8c
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Parallelism OK
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2017-11-28 15:51:21 +01:00 |
|
Anthony Scemama
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c476aa1159
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MPI with I/O
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2017-11-28 14:20:17 +01:00 |
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Anthony Scemama
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1a5a4d5ff2
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Introduced MPI for EZFIO accesses
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2017-11-28 01:05:28 +01:00 |
|
Anthony Scemama
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6b0b988ee8
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Fixed overflow
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2017-11-27 23:38:48 +01:00 |
|
Anthony Scemama
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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
|
Anthony Scemama
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
|
Anthony Scemama
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fa7505ceca
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Fixed qp_run
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2017-11-27 17:18:14 +01:00 |
|
Anthony Scemama
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a672cdb445
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Selectors_Utils is not a core module
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2017-11-27 16:40:40 +01:00 |
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Anthony Scemama
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |