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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
|
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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25abbb58d9
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Merge branch 'master' into xyz-files
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2020-08-31 10:17:35 +02:00 |
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5a193c1aef
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Add geometrie metadata for QUEST#4
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2020-08-31 10:16:14 +02:00 |
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7280632d77
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Add geometries for QUEST#3
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2020-08-30 17:36:26 +02:00 |
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ed4091eb13
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Add metadatas for QUEST#2 geometries
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2020-08-28 15:04:40 +02:00 |
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4dc8acdef2
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Add beryllium "geometry"
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2020-08-28 15:02:31 +02:00 |
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17c1bb9bff
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Merge branch 'master' into xyz-files
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2020-08-28 14:15:01 +02:00 |
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f8295b8adb
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Add geometrie data for QUEST#2
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2020-08-28 14:14:41 +02:00 |
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1dcbcab424
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Add geometries for QUEST#2 (without comments)
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2020-08-28 14:09:43 +02:00 |
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d57c6f918c
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Add XYZ files for QUEST#1
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2020-08-27 12:59:45 +02:00 |
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f04c1cf3dd
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Merge branch 'master' into QUEST5
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2020-08-26 15:14:53 +02:00 |
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925f6a5e80
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Merge branch 'master' into ADC
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2020-08-26 15:14:13 +02:00 |
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d200c10080
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Delete getPublis.js Replaced by PubliDB.js since 62acffa870
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2020-08-26 15:13:54 +02:00 |
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cdb5f5978c
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Fix error for "Unknow set" (when DOI is not defined in data file)
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2020-08-26 15:04:30 +02:00 |
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69206390c4
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Merge branch 'master' into QUEST5
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2020-08-26 13:58:34 +02:00 |
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72c81981e8
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Fix f of diazomethane 1 ^1B_1 (thanks Denis)
|
2020-08-26 12:55:05 +02:00 |
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019e590c14
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Fix triazine data for QUEST#3 ADC
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2020-08-25 18:01:47 +02:00 |
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7a53a8a151
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Merge branch 'master' into ADC
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2020-08-25 17:51:08 +02:00 |
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67727dcab1
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Fix triazine data for QUEST#3 main paper
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2020-08-25 17:49:07 +02:00 |
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62acffa870
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New publis handling with sets which support multiple publications
|
2020-08-24 11:16:03 +02:00 |
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5904358ecf
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Remove bad set
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2020-08-17 14:27:02 +02:00 |
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f5ecda8d98
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Fix QUEST#5 data
|
2020-08-13 11:00:49 +02:00 |
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7c1a30a51a
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Merge branch 'master' into ADC
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2020-08-11 12:25:40 +02:00 |
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7f014e4209
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Fix unsafe for QUEST#5
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2020-08-10 11:51:31 +02:00 |
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5bad7fd0ed
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Merge branch 'master' into QUEST5
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2020-08-07 17:52:01 +02:00 |
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b999c96837
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Fix DebugMode with Unknow set
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2020-08-07 17:51:15 +02:00 |
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98de69dcd7
|
Merge branch 'master' into QUEST5
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2020-08-07 17:38:00 +02:00 |
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0e51a054f6
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Fix missing QUEST#3-addon DOI
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2020-08-07 13:13:18 +02:00 |
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91a17e3397
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Merge branch 'master' into ADC
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2020-08-07 11:49:28 +02:00 |
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070e9a7a7d
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
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e16777a37b
|
Merge branch 'master' into QUEST5
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2020-08-06 18:58:00 +02:00 |
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c38663815c
|
Fix ADC
|
2020-08-06 18:45:26 +02:00 |
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24a91848ce
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Merge branch 'master' into ADC
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2020-08-06 18:43:34 +02:00 |
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b1c5e04689
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Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
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448bfca51b
|
Fix fluorescence of QUEST#3 addon
|
2020-08-05 19:04:20 +02:00 |
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fa31721e7b
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Merge branch 'master' into ADC
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2020-08-03 17:25:51 +02:00 |
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62a48fab0f
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Fix QUEST#5 symmetry
|
2020-07-29 16:36:14 +02:00 |
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196080802d
|
Merge branch 'master' into QUEST5
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2020-07-24 13:56:46 +02:00 |
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e37fa5aaca
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Add support for generic double
|
2020-07-24 13:56:17 +02:00 |
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514d5e4192
|
Add QUEST#5 data
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2020-07-23 17:27:44 +02:00 |
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36d87644ca
|
Fix initial state for fluorescence
|
2020-06-27 14:56:46 +02:00 |
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5eb5a6880a
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Add ADC data
|
2020-06-26 18:35:38 +02:00 |
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b1395cb112
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Fix header title for QUEST#3-addon
|
2020-06-26 18:00:19 +02:00 |
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2bb908c042
|
Merge branch 'master' into specialTexCommandOption
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2020-06-24 15:26:40 +02:00 |
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8bc9712110
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Fix initial state Tetrazine
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2020-06-24 15:25:19 +02:00 |
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b9400bae11
|
Carbon monoxide Denis fix
|
2020-06-24 15:17:18 +02:00 |
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9e387e0415
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Merge branch 'master' into specialTexCommandOption
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2020-06-20 13:38:36 +02:00 |
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0229201240
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Simplify A_g A_u B_g and B_u
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2020-06-20 13:37:53 +02:00 |
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316ff217c2
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
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acb110ba23
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
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6b9f6488f9
|
Add QUEST#5 reference
|
2020-06-15 17:33:41 +02:00 |
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3ec9a2e6f4
|
Fix f value for dinitrogen
|
2020-06-15 17:00:23 +02:00 |
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9148783e13
|
Add graphical abstract support
|
2020-06-15 16:13:23 +02:00 |
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8820e46203
|
Delete unused sets
|
2020-06-15 11:14:26 +02:00 |
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d8e8c2a2b3
|
Rewrite home
|
2020-06-12 12:14:41 +02:00 |
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3093d9202e
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Add montain image as bigimg
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2020-06-10 18:29:44 +02:00 |
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f0673256b1
|
Add debug mode
|
2020-06-10 15:18:39 +02:00 |
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b78e64bb95
|
Merge branch 'master' into QUEST4
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2020-06-08 16:22:54 +02:00 |
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3d26ffeba9
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
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ce39913769
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
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497bffbad2
|
Improve multiplicity support and add suport for double
|
2020-06-01 14:06:42 +02:00 |
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8bcc80aa48
|
Merge branch 'master' into QUEST4
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2020-05-27 17:31:26 +02:00 |
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0aa6067c64
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Fix hydrogen chloride initial state
|
2020-05-27 17:31:06 +02:00 |
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48afa4a343
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
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58a455cd78
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
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a080913d85
|
Using cache for downloaded files
|
2020-05-27 09:35:50 +02:00 |
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35fbb41638
|
Make the request one by one to avoid "net::ERR_INSUFFICIENT_RESOURCES" errors
|
2020-05-25 11:02:57 +02:00 |
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5eb77d162d
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Merge branch 'master' into QUEST4
|
2020-05-22 15:29:57 +02:00 |
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9b57d18319
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
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500429914e
|
Support valdiation for form_dat
|
2020-05-19 10:30:28 +02:00 |
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b205e180f8
|
Add more jQuery
|
2020-05-19 10:17:55 +02:00 |
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5ceec2e6a5
|
Add border and margin to facilitate the reading of forms
|
2020-05-18 10:58:02 +02:00 |
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91be4457e2
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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