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4131a34a1c
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reloadGeoms before reloadCustomFiles
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2020-09-29 11:45:05 +02:00 |
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7273c3f392
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Add filters for molecule size (defined by the number of non-H atoms)
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2020-09-29 11:31:48 +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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da4cb6e610
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Load all: molecules at start
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2020-09-28 15:41:23 +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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52374904c7
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Fix fluorescence bug in ADC25generator
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2020-09-23 16:22:40 +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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81bb086861
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Mouve function at the top
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2020-09-23 15:25:26 +02:00 |
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becd35461f
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Remove unused class
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2020-09-23 15:24:03 +02:00 |
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6c37680315
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Fix errors for ADC25generator
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2020-09-23 15:21:49 +02:00 |
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f2c01a1b85
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Fix set parser for python
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2020-09-23 15:21:23 +02:00 |
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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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