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9cdb57208f
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Fix dimethylaniline.xyz geometry
Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error!
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2022-05-27 13:52:42 +02:00 |
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9710ff4e30
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implement __eq__, __str__, __repr__ and __hash__ for Python data classes when it's possible
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2022-02-04 13:58:03 +01:00 |
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d08fb1da6e
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Dynamically import format handlers
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2022-02-04 13:52:08 +01:00 |
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1bfc45de52
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cmd should not be removed from collection
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2022-01-19 14:48:23 +01:00 |
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28181e6925
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Use PageRange package to interprete the \excludecolumns command in the input file (allow printer range syntax)
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2022-01-18 15:32:11 +01:00 |
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87e3329070
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Fix bug in 5e1e328
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2022-01-18 10:35:13 +01:00 |
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4da48cda32
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Fix dataset links in faq
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2022-01-18 10:29:17 +01:00 |
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5e1e328cc3
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Fix typos
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2022-01-18 10:25:50 +01:00 |
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f0ab0482e0
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faq additions
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2021-12-07 13:25:50 +01:00 |
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55196019a9
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faq additions
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2021-12-07 13:25:27 +01:00 |
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da3007bf99
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Add the Frequently Asked Questions page
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2021-12-07 09:11:36 +01:00 |
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816e4e6ec1
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Fix QUEST#6 experimental
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2021-12-06 09:32:45 +01:00 |
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9b23fdce66
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Add QUEST#7 publication
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2021-12-06 09:32:21 +01:00 |
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331bf4280e
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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1fdb7facf9
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Enable picture and abstract for others publications
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2021-12-06 09:31:14 +01:00 |
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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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