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f45f0f0436
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Fix BeF filename case
|
2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
|
2020-09-27 13:44:01 +02:00 |
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5008110f99
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Use ChemDoodle to read geometries
|
2020-09-24 18:39:10 +02:00 |
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54d883e64b
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Fix findAllIndexes
|
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
|
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
|
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
|
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
|
2020-09-22 14:40:53 +02:00 |
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460b6083ba
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Fix nitrosomethane 3s/3p
|
2020-09-22 14:35:02 +02:00 |
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8d34a79dd1
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Fix 1 ^1A^\prime 1 ^1A^\prime
|
2020-09-22 14:30:51 +02:00 |
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867733f945
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Fix nitrosomethane
|
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
|
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
|
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
|
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
|
Fix upercase cc in basis
|
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
|
2020-09-15 09:32:55 +02:00 |
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252884d995
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Fix missing geometry
|
2020-09-14 17:24:34 +02:00 |
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7790367ee0
|
DOI not yet replaced by article in ADC files
|
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
|
2020-09-14 11:30:57 +02:00 |
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a9bba27fcb
|
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
|
Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ
|
2020-09-13 18:16:15 +02:00 |
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9ca621dd99
|
logos
|
2020-09-12 22:27:15 +02:00 |
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853b045431
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logo
|
2020-09-12 16:44:58 +02:00 |
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3f9f7108b3
|
hasType test is now irrelevent
|
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
|
OK with front page
|
2020-09-11 13:57:40 +02:00 |
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363547714e
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Fix CNRS.png is not an executable
|
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
|
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
|
2020-09-10 17:15:48 +02:00 |
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85d8ee87c0
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Update QUEST#5 data from Denis XLSX
|
2020-09-10 16:07:35 +02:00 |
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222fb53f14
|
subsets
|
2020-09-10 15:37:48 +02:00 |
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8892d49f5e
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Merge branch 'master' into ADC
|
2020-09-10 10:58:33 +02:00 |
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17746a0691
|
Merge branch 'master' into QUEST5
|
2020-09-10 10:58:16 +02:00 |
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985c988916
|
Put the funding images on the right place
|
2020-09-10 10:54:28 +02:00 |
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eca4c9f31e
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Merge branch 'master' into ADC
|
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
|
2020-09-09 18:19:27 +02:00 |
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2b6cac3799
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Add name to QUEST#5 article
|
2020-09-09 18:02:06 +02:00 |
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1102cc1b89
|
Merge branch 'master' into QUEST5
|
2020-09-09 17:59:26 +02:00 |
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ec92f2d802
|
Article without DOI support
|
2020-09-09 17:47:35 +02:00 |
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a2ca59853e
|
Merge branch 'master' into ADC
|
2020-09-09 13:39:41 +02:00 |
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7d4f25a4b8
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Fix TBE file names
|
2020-09-09 13:38:20 +02:00 |
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736d3ab68f
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
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ced02eba06
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
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802e839829
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
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cbe8631b5f
|
Merge branch 'master' into QUEST5
|
2020-09-07 09:48:34 +02:00 |
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4dc10ed0d9
|
Remove isSupporting metadata for ADC
|
2020-09-04 15:16:54 +02:00 |
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0ef8a7d20e
|
Merge branch 'master' into ADC
|
2020-09-04 15:09:27 +02:00 |
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0b09a98713
|
Remove DOI class
|
2020-09-04 14:59:55 +02:00 |
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e21750c8b0
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
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cc330aae66
|
Remove not needed lines
|
2020-09-04 14:13:52 +02:00 |
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d374da29fa
|
Remove ZPE non used code
|
2020-09-04 13:44:29 +02:00 |
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5ac85b6dca
|
Merge branch 'master' into ADC
|
2020-09-02 10:03:51 +02:00 |
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de08ccb29d
|
Merge branch 'master' into QUEST5
|
2020-09-02 10:02:58 +02:00 |
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01ea5ccbb6
|
Organize structures by sets not by DOI
|
2020-09-02 10:01:42 +02:00 |
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faa9c05449
|
Add QUEST#5 geometries
|
2020-09-01 18:12:16 +02:00 |
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d337def426
|
Add geometries metadata for QUEST#5
|
2020-09-01 17:39:29 +02:00 |
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2520f41633
|
Merge branch 'master' into QUEST5
|
2020-09-01 17:09:39 +02:00 |
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9a71e723d8
|
Add geometries for QUEST#4
|
2020-08-31 17:22:15 +02:00 |
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25abbb58d9
|
Merge branch 'master' into xyz-files
|
2020-08-31 10:17:35 +02:00 |
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5a193c1aef
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Add geometrie metadata for QUEST#4
|
2020-08-31 10:16:14 +02:00 |
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7280632d77
|
Add geometries for QUEST#3
|
2020-08-30 17:36:26 +02:00 |
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ed4091eb13
|
Add metadatas for QUEST#2 geometries
|
2020-08-28 15:04:40 +02:00 |
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4dc8acdef2
|
Add beryllium "geometry"
|
2020-08-28 15:02:31 +02:00 |
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17c1bb9bff
|
Merge branch 'master' into xyz-files
|
2020-08-28 14:15:01 +02:00 |
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f8295b8adb
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Add geometrie data for QUEST#2
|
2020-08-28 14:14:41 +02:00 |
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1dcbcab424
|
Add geometries for QUEST#2 (without comments)
|
2020-08-28 14:09:43 +02:00 |
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d57c6f918c
|
Add XYZ files for QUEST#1
|
2020-08-27 12:59:45 +02:00 |
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f04c1cf3dd
|
Merge branch 'master' into QUEST5
|
2020-08-26 15:14:53 +02:00 |
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925f6a5e80
|
Merge branch 'master' into ADC
|
2020-08-26 15:14:13 +02:00 |
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d200c10080
|
Delete getPublis.js Replaced by PubliDB.js since 62acffa870
|
2020-08-26 15:13:54 +02:00 |
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cdb5f5978c
|
Fix error for "Unknow set" (when DOI is not defined in data file)
|
2020-08-26 15:04:30 +02:00 |
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69206390c4
|
Merge branch 'master' into QUEST5
|
2020-08-26 13:58:34 +02:00 |
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|
72c81981e8
|
Fix f of diazomethane 1 ^1B_1 (thanks Denis)
|
2020-08-26 12:55:05 +02:00 |
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019e590c14
|
Fix triazine data for QUEST#3 ADC
|
2020-08-25 18:01:47 +02:00 |
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7a53a8a151
|
Merge branch 'master' into ADC
|
2020-08-25 17:51:08 +02:00 |
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67727dcab1
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
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62acffa870
|
New publis handling with sets which support multiple publications
|
2020-08-24 11:16:03 +02:00 |
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5904358ecf
|
Remove bad set
|
2020-08-17 14:27:02 +02:00 |
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f5ecda8d98
|
Fix QUEST#5 data
|
2020-08-13 11:00:49 +02:00 |
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7c1a30a51a
|
Merge branch 'master' into ADC
|
2020-08-11 12:25:40 +02:00 |
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7f014e4209
|
Fix unsafe for QUEST#5
|
2020-08-10 11:51:31 +02:00 |
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5bad7fd0ed
|
Merge branch 'master' into QUEST5
|
2020-08-07 17:52:01 +02:00 |
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b999c96837
|
Fix DebugMode with Unknow set
|
2020-08-07 17:51:15 +02:00 |
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98de69dcd7
|
Merge branch 'master' into QUEST5
|
2020-08-07 17:38:00 +02:00 |
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|
0e51a054f6
|
Fix missing QUEST#3-addon DOI
|
2020-08-07 13:13:18 +02:00 |
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91a17e3397
|
Merge branch 'master' into ADC
|
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
|
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
|
Merge branch 'master' into ADC
|
2020-08-06 18:43:34 +02:00 |
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b1c5e04689
|
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
|
Merge branch 'master' into ADC
|
2020-08-03 17:25:51 +02:00 |
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62a48fab0f
|
Fix QUEST#5 symmetry
|
2020-07-29 16:36:14 +02:00 |
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196080802d
|
Merge branch 'master' into QUEST5
|
2020-07-24 13:56:46 +02:00 |
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e37fa5aaca
|
Add support for generic double
|
2020-07-24 13:56:17 +02:00 |
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514d5e4192
|
Add QUEST#5 data
|
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
|
Add ADC data
|
2020-06-26 18:35:38 +02:00 |
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b1395cb112
|
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
|
2020-06-24 15:26:40 +02:00 |
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8bc9712110
|
Fix initial state Tetrazine
|
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
|
Merge branch 'master' into specialTexCommandOption
|
2020-06-20 13:38:36 +02:00 |
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0229201240
|
Simplify A_g A_u B_g and B_u
|
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
|
Add montain image as bigimg
|
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
|
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
|
2020-05-27 17:31:26 +02:00 |
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|
0aa6067c64
|
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 |
|
