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8c1b5b541c
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Fix multiplicity is int
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2020-09-30 14:09:44 +02:00 |
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a10607bc54
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Fix thioacetone.xyz
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2020-09-29 15:41:50 +02:00 |
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cf6a49913e
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Fix Hydrogen_Chloride
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2020-09-29 15:39:42 +02:00 |
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5ed2e8f8d6
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Add geometry for diazirine
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2020-09-29 14:05:05 +02:00 |
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88f3c59c97
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Fix tetrazine geometry
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2020-09-29 12:54:51 +02:00 |
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3088f44e9e
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Add count Array extension
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2020-09-29 11:29:40 +02:00 |
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7bfa5b6f03
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Merge branch 'readXYZ'
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2020-09-28 16:25:31 +02:00 |
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2e01ca99d2
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Fix molecules metadata
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2020-09-28 16:13:00 +02:00 |
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85ab5b9968
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Change geometries handling
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2020-09-28 15:40:11 +02:00 |
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a65fe57d35
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Merge branch 'master' into readXYZ
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2020-09-28 10:36:31 +02:00 |
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9d046e1f01
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Fix hydrogen_sulfide.xyz missing
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2020-09-28 10:36:11 +02:00 |
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b717bd302b
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Merge branch 'master' into readXYZ
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2020-09-28 09:33:37 +02:00 |
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32b518c8f4
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Add mhchemCE utility
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2020-09-28 09:31:11 +02:00 |
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21ff5e0129
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Update index for symmetry in geometry parser
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2020-09-27 17:11:10 +02:00 |
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503c18fd32
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Merge branch 'master' into readXYZ
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2020-09-27 17:08:51 +02:00 |
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d77fb78cc9
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Add molecule parameter to each XYZ
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2020-09-27 17:08:30 +02:00 |
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f45f0f0436
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Fix BeF filename case
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2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
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2020-09-27 13:44:01 +02:00 |
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5008110f99
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Use ChemDoodle to read geometries
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2020-09-24 18:39:10 +02:00 |
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54d883e64b
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Fix findAllIndexes
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2020-09-24 18:38:45 +02:00 |
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1119c6c9e5
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Add findAllIndexes Array extension
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2020-09-24 16:56:51 +02:00 |
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414b0a3b16
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Add ChemDoodleWeb
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2020-09-24 16:55:51 +02:00 |
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6ad145ba0e
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Remove unnescesary function name for ArrayExtensions
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2020-09-24 16:53:11 +02:00 |
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58d55cefe6
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Move QUEST#5 structures to the right place
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2020-09-24 16:05:47 +02:00 |
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a15ed69954
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Add QUEST#3 ADC(2.5) data
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2020-09-23 18:42:28 +02:00 |
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fb63d930b9
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Add fluorescence data for ADC(2.5) QUEST#1
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2020-09-23 18:39:26 +02:00 |
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27bdd91696
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Fix ADC(2.5) for QUEST#1,1
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2020-09-23 15:52:12 +02:00 |
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99cb672fd1
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Fix missing comma
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2020-09-22 15:06:43 +02:00 |
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3c2d873458
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Replace must by should in unsafe assetion
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2020-09-22 15:04:33 +02:00 |
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ef01cced39
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Add ex.initial != ex.final assertion in debug mode
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2020-09-22 15:03:37 +02:00 |
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076d9b17e6
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Fix nitroxyl \pi \rightarrow 3p
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2020-09-22 14:56:38 +02:00 |
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afb6d54e96
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fix unwanted parenthesis
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2020-09-22 14:51:38 +02:00 |
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e629f62519
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Fix acrolein n->3s
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2020-09-22 14:40:53 +02:00 |
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460b6083ba
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Fix nitrosomethane 3s/3p
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2020-09-22 14:35:02 +02:00 |
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8d34a79dd1
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Fix 1 ^1A^\prime 1 ^1A^\prime
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2020-09-22 14:30:51 +02:00 |
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867733f945
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Fix nitrosomethane
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2020-09-22 14:21:57 +02:00 |
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933423c9e2
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Fix formamide FCI
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2020-09-22 14:21:35 +02:00 |
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37cf2f9d2f
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Fix dinitrogen TBE
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2020-09-22 14:21:18 +02:00 |
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2e2404747d
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Fix CopyExcitationsTypeFrom assertion
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2020-09-22 13:53:53 +02:00 |
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07a389de77
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Oscilator forces becomes Oscilator strenght
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2020-09-22 10:05:05 +02:00 |
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1fe9de068b
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Some index fixes in data excitations
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2020-09-21 17:03:58 +02:00 |
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5d4039ea3b
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Use an extension method to fix Array.find don't support async callback
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2020-09-21 17:03:10 +02:00 |
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a84c5884ec
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rm Benzene CASPT2 lit.
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2020-09-21 11:13:06 +02:00 |
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8e109f6000
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Fix TBE water
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2020-09-21 11:00:57 +02:00 |
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882c05b0e4
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Fix cyclopropenethione
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2020-09-21 10:07:22 +02:00 |
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dbd8facf06
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Change sets handling
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2020-09-20 17:54:16 +02:00 |
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537d627fbf
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Add ADC(2.5) for QUEST#3 addon
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2020-09-15 15:27:25 +02:00 |
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736221223c
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Add code for QUEST#3 ADC addon
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2020-09-15 15:22:02 +02:00 |
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69cd916909
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Merge branch 'master' into ADC
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2020-09-15 15:21:15 +02:00 |
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dfb6a2a14a
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Add code for QUEST#3 ADC
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2020-09-15 15:21:02 +02:00 |
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e08001afb8
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Merge branch 'master' into ADC
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2020-09-15 13:02:07 +02:00 |
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c12a798cbc
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Fix upercase cc in basis
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2020-09-15 13:01:50 +02:00 |
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c6e6f308d0
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Put geom in QUEST#3 ADC
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2020-09-15 10:31:34 +02:00 |
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45cbad1cc6
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Merge branch 'master' into ADC
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2020-09-15 09:53:53 +02:00 |
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5193c5630f
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Fix QUEST#5 data and update it
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2020-09-15 09:32:55 +02:00 |
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252884d995
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Fix missing geometry
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2020-09-14 17:24:34 +02:00 |
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7790367ee0
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DOI not yet replaced by article in ADC files
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2020-09-14 16:32:11 +02:00 |
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b318108be7
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Merge branch 'master' into ADC
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2020-09-14 16:15:13 +02:00 |
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93a38ff9ce
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Add ADC(2.5) files
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2020-09-14 11:30:57 +02:00 |
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a9bba27fcb
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Merge branch 'master' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ
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2020-09-13 18:23:37 +02:00 |
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8dcab0b702
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Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ
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2020-09-13 18:16:15 +02:00 |
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9ca621dd99
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logos
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2020-09-12 22:27:15 +02:00 |
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853b045431
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logo
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2020-09-12 16:44:58 +02:00 |
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3f9f7108b3
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hasType test is now irrelevent
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2020-09-11 16:55:53 +02:00 |
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707606956d
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square logo
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2020-09-11 14:29:42 +02:00 |
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43431ed077
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OK with front page
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2020-09-11 13:57:40 +02:00 |
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363547714e
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Fix CNRS.png is not an executable
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2020-09-11 10:18:16 +02:00 |
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8a85918f96
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Merge branch 'master' into ADC
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2020-09-11 09:33:24 +02:00 |
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ea0db71417
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Change QUEST home image
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2020-09-10 19:31:39 +02:00 |
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bdb5d86215
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Merge branch 'master' into QUEST5
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2020-09-10 17:37:57 +02:00 |
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43629ee74e
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pdf to png
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2020-09-10 17:15:48 +02:00 |
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85d8ee87c0
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Update QUEST#5 data from Denis XLSX
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2020-09-10 16:07:35 +02:00 |
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222fb53f14
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subsets
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2020-09-10 15:37:48 +02:00 |
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8892d49f5e
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Merge branch 'master' into ADC
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2020-09-10 10:58:33 +02:00 |
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17746a0691
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Merge branch 'master' into QUEST5
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2020-09-10 10:58:16 +02:00 |
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985c988916
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Put the funding images on the right place
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2020-09-10 10:54:28 +02:00 |
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eca4c9f31e
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Merge branch 'master' into ADC
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2020-09-09 18:24:36 +02:00 |
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105e46277a
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Use TBE instead of TBE(FC) in QUEST#5 data
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2020-09-09 18:19:27 +02:00 |
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2b6cac3799
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Add name to QUEST#5 article
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2020-09-09 18:02:06 +02:00 |
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1102cc1b89
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Merge branch 'master' into QUEST5
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2020-09-09 17:59:26 +02:00 |
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ec92f2d802
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Article without DOI support
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2020-09-09 17:47:35 +02:00 |
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a2ca59853e
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Merge branch 'master' into ADC
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2020-09-09 13:39:41 +02:00 |
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7d4f25a4b8
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Fix TBE file names
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2020-09-09 13:38:20 +02:00 |
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736d3ab68f
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Align TBE names to CC3
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2020-09-09 13:31:44 +02:00 |
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ced02eba06
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Replace CC3(FC) by CC3 and delete doublons
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2020-09-09 11:36:10 +02:00 |
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802e839829
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Change exFCI to FCI
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2020-09-09 10:00:19 +02:00 |
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cbe8631b5f
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Merge branch 'master' into QUEST5
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2020-09-07 09:48:34 +02:00 |
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4dc10ed0d9
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Remove isSupporting metadata for ADC
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2020-09-04 15:16:54 +02:00 |
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0ef8a7d20e
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Merge branch 'master' into ADC
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2020-09-04 15:09:27 +02:00 |
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0b09a98713
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Remove DOI class
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2020-09-04 14:59:55 +02:00 |
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e21750c8b0
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Remove IsSupporting
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2020-09-04 14:23:54 +02:00 |
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cc330aae66
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Remove not needed lines
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2020-09-04 14:13:52 +02:00 |
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d374da29fa
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Remove ZPE non used code
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2020-09-04 13:44:29 +02:00 |
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5ac85b6dca
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Merge branch 'master' into ADC
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2020-09-02 10:03:51 +02:00 |
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de08ccb29d
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Merge branch 'master' into QUEST5
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2020-09-02 10:02:58 +02:00 |
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01ea5ccbb6
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Organize structures by sets not by DOI
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2020-09-02 10:01:42 +02:00 |
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faa9c05449
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Add QUEST#5 geometries
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2020-09-01 18:12:16 +02:00 |
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d337def426
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Add geometries metadata for QUEST#5
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2020-09-01 17:39:29 +02:00 |
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2520f41633
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Merge branch 'master' into QUEST5
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2020-09-01 17:09:39 +02:00 |
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9a71e723d8
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Add geometries for QUEST#4
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2020-08-31 17:22:15 +02:00 |
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