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5aa52dfb9f
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Fix typo for symmetry
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2020-09-30 14:18:34 +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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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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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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2e2404747d
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Fix CopyExcitationsTypeFrom assertion
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2020-09-22 13:53:53 +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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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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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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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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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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e37fa5aaca
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Add support for generic double
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2020-07-24 13:56:17 +02:00 |
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f0673256b1
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Add debug mode
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2020-06-10 15:18:39 +02:00 |
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497bffbad2
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Improve multiplicity support and add suport for double
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2020-06-01 14:06:42 +02:00 |
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0dc9adaa76
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Merge branch 'master' into QUEST2
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2020-03-31 14:26:09 +02:00 |
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a5886352fe
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Fix bug when excitation type is empty
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2020-03-31 14:24:01 +02:00 |
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cbe41a3cbd
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Merge branch 'master' into QUEST2
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2020-03-30 16:37:34 +02:00 |
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53abf1f278
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Remove isCorrectedTBE function
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2020-03-30 16:36:42 +02:00 |
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6d117915f5
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Remove T1>50 assetion for QUEST#2
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2020-03-30 15:49:44 +02:00 |
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d2da9e987b
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Fix carbon dimer symmetry
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2020-03-27 11:46:56 +01:00 |
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76d4582c83
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Fix doublon assertion
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2020-03-26 17:58:27 +01:00 |
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79b66f33cd
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Fix doublon assertion
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2020-03-26 17:53:42 +01:00 |
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b9919ef184
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Change excitationTypes names
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2020-03-20 11:09:48 +01:00 |
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622a7dae6a
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Fix T1 and oscilatorForces inversion
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2020-03-17 14:00:31 +01:00 |
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97f25af23d
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Add unsafe assertion
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2020-03-17 13:48:42 +01:00 |
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df21468622
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Add assertions
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2020-03-14 17:29:47 +01:00 |
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828fa5cf6c
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Add description class and simplify lables
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2020-03-08 16:17:04 +01:00 |
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e66c042d2a
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Optional separator between method and basis in toString() method
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2020-02-20 11:54:50 +01:00 |
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3c2da95c84
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rename Float to Number in JavaScript
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2020-02-04 09:14:57 +01:00 |
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873d88763f
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Fix bug in data
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2020-02-01 17:50:45 +01:00 |
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89007ebdd6
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Use the new floatUtils
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2020-02-01 17:14:52 +01:00 |
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69c4afa43c
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Add enumUtils to handle enum getFlags(value) and All corectly
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2020-01-29 17:20:35 +01:00 |
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976a56adac
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Use same class for Absorption and fluorescence files and improve select
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2020-01-29 17:20:35 +01:00 |
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8cb95c952b
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Copy excitationType from TBE
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2020-01-29 17:20:34 +01:00 |
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10a6482502
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Fix parsing problem for single
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2020-01-29 17:20:34 +01:00 |
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bd6dd042bd
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Fix isCorrected
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2020-01-29 17:20:34 +01:00 |
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084fab59ff
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Fix typo Singlet
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2020-01-29 17:20:34 +01:00 |
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abae66d2b3
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Fix publication not shown in select when it's not in sets
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2020-01-29 17:20:34 +01:00 |
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0d719fd918
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Fix double flag not set
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2020-01-29 17:20:34 +01:00 |
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94cb411297
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Fix supporting information
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2020-01-29 17:20:34 +01:00 |
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f60e0ffa91
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Add support for Supporting info (SI)
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2020-01-29 17:20:34 +01:00 |
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1e143b9d16
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Add singulet and triplet eexcitation type
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2020-01-29 17:20:34 +01:00 |
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91d7ed72f5
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Set other value to max bit shifts 1 << 31
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2020-01-29 17:20:34 +01:00 |
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387981c6a8
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Fix parsing others
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2020-01-29 17:20:34 +01:00 |
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05e39690e0
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Fix π->π* parsing
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2020-01-29 17:20:34 +01:00 |
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c38cf55e79
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Add others excitationType
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2020-01-29 17:20:34 +01:00 |
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