 Pierre-Francois Loos
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4d7e207010
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add lib directory
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2019-05-08 09:13:11 +02:00 |
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Pierre-Francois Loos
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bfe2f78b66
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add lib directory
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2019-05-08 09:10:46 +02:00 |
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Pierre-Francois Loos
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b05d50eaa6
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correcting bug in MOM
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2019-05-08 09:06:14 +02:00 |
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Pierre-Francois Loos
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bd44ad4ffb
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correcting bug in read_integrals
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2019-05-08 08:59:26 +02:00 |
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Pierre-Francois Loos
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ad3d77cda6
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adding files
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2019-05-07 22:57:57 +02:00 |
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Pierre-Francois Loos
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ce7d0118ab
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sph ready
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2019-05-07 22:55:36 +02:00 |
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Pierre-Francois Loos
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f345b8e2be
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BSE Ec
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2019-05-04 17:13:50 +02:00 |
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Pierre-Francois Loos
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634e0ecf09
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fix bug in GF3
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2019-04-29 09:54:36 +02:00 |
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Pierre-Francois Loos
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b93ee21573
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fix bug in GF2
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2019-04-29 09:52:21 +02:00 |
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Pierre-Francois Loos
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a963b22293
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debugging
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2019-04-29 09:43:33 +02:00 |
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Pierre-Francois Loos
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dd2ee22779
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time QuAcK
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2019-04-24 18:00:54 +02:00 |
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Pierre-Francois Loos
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a03e011301
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sph ready
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2019-04-24 15:33:04 +02:00 |
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Pierre-Francois Loos
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042d6ac8ff
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fix CC
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2019-04-19 10:31:14 +02:00 |
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Pierre-Francois Loos
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deb5144161
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sph int
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2019-04-18 23:22:23 +02:00 |
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Pierre-Francois Loos
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31e3707ce6
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Sph
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2019-04-02 22:58:24 +02:00 |
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Pierre-Francois Loos
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8ad895ad85
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cleanup excitation_energy
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2019-04-02 09:59:30 +02:00 |
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Pierre-Francois Loos
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8a8e4a939c
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excitation energy
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2019-04-01 16:32:55 +02:00 |
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Pierre-Francois Loos
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881220a97f
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fix DIIS in GW
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2019-04-01 15:53:39 +02:00 |
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Pierre-Francois Loos
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89494730fa
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Fix dummy atom X
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2019-03-31 22:28:59 +02:00 |
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Pierre-Francois Loos
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d27591b14c
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IntPak read geom fixed
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2019-03-31 22:28:04 +02:00 |
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Pierre-Francois Loos
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84e906db3e
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DFT grid
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2019-03-20 21:01:34 +01:00 |
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Pierre-Francois Loos
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b5a19f38ee
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DFT grid
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2019-03-20 21:01:09 +01:00 |
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Pierre-Francois Loos
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0405a53fa8
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typos EOM
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2019-03-20 21:00:05 +01:00 |
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Pierre-Francois Loos
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ca3a985d50
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create utils
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2019-03-20 13:38:42 +01:00 |
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Pierre-Francois Loos
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0bb4e5f373
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Merge branch 'master' of github.com:pfloos/quack
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2019-03-19 23:03:07 +01:00 |
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Pierre-Francois Loos
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9a3691eff0
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EOM-CC under way
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2019-03-19 23:02:47 +01:00 |
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Pierre-Francois Loos
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a34e444fa0
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EOM-CC under way
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2019-03-19 23:02:22 +01:00 |
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Pierre-Francois Loos
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fe1b69d860
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Update README.md
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2019-03-19 11:39:55 +01:00 |
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Pierre-Francois Loos
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3ee4b0855a
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xcDFT -> eDFT
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2019-03-19 11:33:49 +01:00 |
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Pierre-Francois Loos
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599182f5e5
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UHF is working
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2019-03-19 11:21:34 +01:00 |
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Pierre-Francois Loos
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00f6240697
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removing examples
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2019-03-19 10:19:41 +01:00 |
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Pierre-Francois Loos
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5eea98a3fb
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removing examples
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2019-03-19 10:19:18 +01:00 |
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Pierre-Francois Loos
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c61de6af00
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removing examples
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2019-03-19 10:18:03 +01:00 |
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Pierre-Francois Loos
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a8dba8205c
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removing SP files
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2019-03-19 10:15:55 +01:00 |
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Pierre-Francois Loos
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4c821fe4ac
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cleanup
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2019-03-19 10:13:33 +01:00 |
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Pierre-Francois Loos
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fdba3ff0ee
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cleanup
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2019-03-19 10:13:18 +01:00 |
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Pierre-Francois Loos
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1623792de0
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clean up
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2019-03-19 09:50:02 +01:00 |
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Pierre-Francois Loos
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6b594c3585
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clean up
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2019-03-19 09:49:38 +01:00 |
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Pierre-Francois Loos
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60269ea3ce
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UHF code
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2019-03-19 09:30:14 +01:00 |
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Pierre-Francois Loos
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cf996baa88
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dft
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2019-03-17 15:38:39 +01:00 |
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Pierre-Francois Loos
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5aaa2addcf
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adding missing files
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2019-03-17 15:37:55 +01:00 |
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Pierre-Francois Loos
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45bdb1354b
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GW fixed
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2019-03-17 12:33:09 +01:00 |
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Pierre-Francois Loos
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154b395af2
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MP3 is working
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2019-03-17 10:27:06 +01:00 |
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Pierre-Francois Loos
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60ffffcb6b
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options for CC
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2019-03-16 22:40:54 +01:00 |
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Pierre-Francois Loos
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c4578a902e
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CCSD(T) is working
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2019-03-16 21:41:03 +01:00 |
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Pierre-Francois Loos
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bc8d86eeaa
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CCSD is working
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2019-03-16 21:16:19 +01:00 |
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Pierre-Francois Loos
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b41fbba515
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CCD is working
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2019-03-16 14:09:42 +01:00 |
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Pierre-Francois Loos
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99acd24d99
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CCSD(T) coded up
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2019-03-16 09:06:00 +01:00 |
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Pierre-Francois Loos
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12d5e8ffd3
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CCSD under progress
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2019-03-15 23:18:41 +01:00 |
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Pierre-Francois Loos
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9053823050
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CCSD under progress
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2019-03-15 21:47:34 +01:00 |