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e8aa3011d8
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Add picture and abstract for Grotjahn publication
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2021-12-06 09:30:55 +01:00 |
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25f0f5099a
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Add Grotjahn publication
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2021-12-06 09:30:35 +01:00 |
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Pierre-Francois Loos
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929b7725e1
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CT
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2021-12-03 20:34:42 +01:00 |
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Pierre-Francois Loos
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c049155b62
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CT
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2021-12-03 20:32:41 +01:00 |
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Pierre-Francois Loos
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009eecdc11
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CT
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2021-12-03 20:32:14 +01:00 |
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Pierre-Francois Loos
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080ed64d6d
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CT
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2021-12-03 20:31:14 +01:00 |
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Pierre-Francois Loos
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242dde167e
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CT
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2021-12-03 20:27:26 +01:00 |
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Pierre-Francois Loos
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a2374f8754
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CT
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2021-12-03 20:23:20 +01:00 |
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Pierre-Francois Loos
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fd5e71fce5
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CT
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2021-12-03 20:22:58 +01:00 |
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Pierre-Francois Loos
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02d026639f
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CT
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2021-12-03 20:20:20 +01:00 |
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Pierre-Francois Loos
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60dc8f7411
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QUEST 6 and 7
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2021-12-03 20:15:12 +01:00 |
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Pierre-Francois Loos
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f9d9acf985
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subsets
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2021-12-03 20:02:55 +01:00 |
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0c43f9a336
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test
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2021-12-03 12:48:45 +01:00 |
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4d41c1d8e3
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test
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2021-12-03 12:48:21 +01:00 |
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718795aebb
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More explicit export buttons
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2021-11-29 13:48:59 +01:00 |
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b5ef408750
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Fix subsets size
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2021-11-29 13:48:59 +01:00 |
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cbb0e351fe
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Update subsets
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2021-11-29 13:48:59 +01:00 |
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51e60c9c08
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Add CT support
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2021-11-12 18:13:52 +01:00 |
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ebffabb384
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Fix CT transition for hydrogen chloride
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2021-11-12 18:13:52 +01:00 |
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e0e3bb1597
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Support LaTex in molecule name
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2021-11-12 18:13:52 +01:00 |
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c3b19c8f7a
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Fix pubimport picture file extension
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2021-11-12 18:13:52 +01:00 |
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d13096959c
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Add many options to datafilebuilder input to exclude columns, set defaultBasis (for formats that need it) or add metadata like geometry or set
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2021-11-12 18:13:52 +01:00 |
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c3f18d575e
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New reference for excitation type is now only TBE_aug-cc-pVTZ
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2021-11-03 13:29:12 +01:00 |
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ba68dc7b5c
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Fix symmetry
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2021-11-03 13:29:12 +01:00 |
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dbfe677e2b
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last input correction
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2021-11-03 13:29:12 +01:00 |
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990e838577
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Replace QUEST#2,1 by QUEST#2,0
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2021-11-03 13:29:12 +01:00 |
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76e76aacb9
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Big fix for double and formamide
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2021-11-03 13:29:12 +01:00 |
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fa10f600b8
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Update QUEST#2
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2021-11-03 13:29:12 +01:00 |
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7fe13a7600
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Update the fromXLSToLaTeX format to correctly handle double
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2021-11-03 13:29:12 +01:00 |
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2d8ed7b9f7
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Add input file for double
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2021-11-03 13:29:12 +01:00 |
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c85e67c167
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Fix "n.d."
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2021-11-03 13:29:12 +01:00 |
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c726155e81
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Some fixes and update on data
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2021-11-03 13:29:12 +01:00 |
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2ae35850e1
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Fix the inversion of 3 and 4 ^1A^\prime of formamide
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2021-11-03 13:29:12 +01:00 |
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baca7f5d96
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Update data except QUEST#2
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2021-11-03 13:29:12 +01:00 |
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7e0e677627
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Fix excel2
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2021-11-03 13:29:12 +01:00 |
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ae49e99be1
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New xlsx wo QUEST#2
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2021-11-03 13:29:12 +01:00 |
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b08795c66b
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Fix subtitle
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2021-09-01 19:39:58 +02:00 |
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8d6e67c69c
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Update known working versions
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2021-03-29 18:11:50 +02:00 |
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dfcc0e2d67
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Update the requirements.txt to take into account the incompatibility bugs with recent versions of TexSoup and NumPy
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2021-03-29 18:11:50 +02:00 |
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fd363c200a
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Change requirements to use >=
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2021-03-29 18:11:50 +02:00 |
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abb1c9ec46
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Add requirements.txt
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2021-03-29 18:11:50 +02:00 |
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da587e6168
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Fix metarecover
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2021-03-29 18:11:33 +02:00 |
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dd43e12626
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isSameArticle fix
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2021-03-29 18:11:33 +02:00 |
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56b4ff0435
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fileName check in toFile method
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2021-03-29 18:11:33 +02:00 |
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d46e0af490
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Add CT and n.d support
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2021-03-29 18:11:33 +02:00 |
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659bd97dd3
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Support indexed date
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2021-03-01 16:25:50 +01:00 |
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04a0d193af
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Update metadata for QUEST#5 publication from crossref
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2021-03-01 16:25:50 +01:00 |
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0c30ae95d2
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Remove unused code
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2021-02-18 11:04:17 +01:00 |
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ae89166163
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Add QUEST#5 publication
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2021-02-18 11:04:17 +01:00 |
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14ae7312fc
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Improvements for publications
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2021-02-18 11:04:17 +01:00 |
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