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38507515e8
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Fix bug in ADC25generator
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2020-09-23 12:09:53 +02:00 |
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024b284386
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Fix bugs in data python library
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2020-09-23 12:08:02 +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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7762ec50ff
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Fix typo in Carbon monoxide
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2020-09-22 11:54:44 +02:00 |
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94d2b650d4
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Fix bug in convertState
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2020-09-22 11:54:12 +02:00 |
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e261d38026
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Add basis to TBE
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2020-09-22 10:41:07 +02:00 |
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f09ee7c0e0
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Fix carbon monoxide name
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2020-09-22 10:40:56 +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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2ecdb00eec
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Alphabetic order for selects
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2020-09-21 11:13:36 +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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d8afe017ab
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Merge branch 'master' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ
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2020-09-21 09:42:21 +02:00 |
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e383ee97e2
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Add the posibility to add suffix for ADC25generator
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2020-09-21 09:42:16 +02:00 |
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07bc8f9bae
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minor modif in publications
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2020-09-21 09:19:54 +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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9b17b8c41c
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Merge branch 'master' into ADC
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2020-09-16 10:01:59 +02:00 |
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3d192d3cde
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Increase the size of graph +50%
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2020-09-16 10:01:40 +02:00 |
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7f37ee8000
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Add unit to legend
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2020-09-16 09:27:06 +02:00 |
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4dddd52b07
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Replace energy by error
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2020-09-16 09:21:20 +02:00 |
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3c3218dcf2
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Fix x axis label
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2020-09-15 16:56:39 +02:00 |
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220314190b
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Replace MAD by MAE
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2020-09-15 15:56:15 +02:00 |
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abaee88903
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Fix code.fromString must retrun a code not a method
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2020-09-15 15:31:17 +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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03577a4636
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Merge branch 'master' into ADC
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2020-09-15 12:52:30 +02:00 |
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c89e865597
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Improvement in ADC25generator
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2020-09-15 12:51:47 +02:00 |
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b250227f47
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Use os.makedirs instead of mkdir
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2020-09-15 12:51:07 +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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093dc61602
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Update README
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2020-09-15 09:39:23 +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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