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02d026639f
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Author SHA1 Message Date
Pierre-Francois Loos
02d026639f CT 2021-12-03 20:20:20 +01:00
Pierre-Francois Loos
60dc8f7411 QUEST 6 and 7 2021-12-03 20:15:12 +01:00
Pierre-Francois Loos
f9d9acf985 subsets 2021-12-03 20:02:55 +01:00
Pierre-Francois Loos
0c43f9a336 test 2021-12-03 12:48:45 +01:00
Pierre-Francois Loos
4d41c1d8e3 test 2021-12-03 12:48:21 +01:00
Mickaël Véril
718795aebb More explicit export buttons 2021-11-29 13:48:59 +01:00
Mickaël Véril
b5ef408750 Fix subsets size 2021-11-29 13:48:59 +01:00
Mickaël Véril
cbb0e351fe Update subsets 2021-11-29 13:48:59 +01:00
Mickaël Véril
51e60c9c08 Add CT support 2021-11-12 18:13:52 +01:00
Mickaël Véril
ebffabb384 Fix CT transition for hydrogen chloride 2021-11-12 18:13:52 +01:00
Mickaël Véril
e0e3bb1597 Support LaTex in molecule name 2021-11-12 18:13:52 +01:00
Mickaël Véril
c3b19c8f7a Fix pubimport picture file extension 2021-11-12 18:13:52 +01:00
Mickaël Véril
d13096959c Add many options to datafilebuilder input to exclude columns, set defaultBasis (for formats that need it) or add metadata like geometry or set 2021-11-12 18:13:52 +01:00
Mickaël Véril
c3f18d575e New reference for excitation type is now only TBE_aug-cc-pVTZ 2021-11-03 13:29:12 +01:00
Mickaël Véril
ba68dc7b5c Fix symmetry 2021-11-03 13:29:12 +01:00
Mickaël Véril
dbfe677e2b last input correction 2021-11-03 13:29:12 +01:00
Mickaël Véril
990e838577 Replace QUEST#2,1 by QUEST#2,0 2021-11-03 13:29:12 +01:00
Mickaël Véril
76e76aacb9 Big fix for double and formamide 2021-11-03 13:29:12 +01:00
Mickaël Véril
fa10f600b8 Update QUEST#2 2021-11-03 13:29:12 +01:00
Mickaël Véril
7fe13a7600 Update the fromXLSToLaTeX format to correctly handle double 2021-11-03 13:29:12 +01:00
Mickaël Véril
2d8ed7b9f7 Add input file for double 2021-11-03 13:29:12 +01:00
Mickaël Véril
c85e67c167 Fix "n.d." 2021-11-03 13:29:12 +01:00
Mickaël Véril
c726155e81 Some fixes and update on data 2021-11-03 13:29:12 +01:00
Mickaël Véril
2ae35850e1 Fix the inversion of 3 and 4 ^1A^\prime of formamide 2021-11-03 13:29:12 +01:00
Mickaël Véril
baca7f5d96 Update data except QUEST#2 2021-11-03 13:29:12 +01:00
Mickaël Véril
7e0e677627 Fix excel2 2021-11-03 13:29:12 +01:00
Mickaël Véril
ae49e99be1 New xlsx wo QUEST#2 2021-11-03 13:29:12 +01:00
Mickaël Véril
b08795c66b Fix subtitle 2021-09-01 19:39:58 +02:00
Mickaël Véril
8d6e67c69c Update known working versions 2021-03-29 18:11:50 +02:00
Mickaël Véril
dfcc0e2d67 Update the requirements.txt to take into account the incompatibility bugs with recent versions of TexSoup and NumPy 2021-03-29 18:11:50 +02:00
Mickaël Véril
fd363c200a Change requirements to use >= 2021-03-29 18:11:50 +02:00
Mickaël Véril
abb1c9ec46 Add requirements.txt 2021-03-29 18:11:50 +02:00
Mickaël Véril
da587e6168 Fix metarecover 2021-03-29 18:11:33 +02:00
Mickaël Véril
dd43e12626 isSameArticle fix 2021-03-29 18:11:33 +02:00
Mickaël Véril
56b4ff0435 fileName check in toFile method 2021-03-29 18:11:33 +02:00
Mickaël Véril
d46e0af490 Add CT and n.d support 2021-03-29 18:11:33 +02:00
Mickaël Véril
659bd97dd3 Support indexed date 2021-03-01 16:25:50 +01:00
Mickaël Véril
04a0d193af Update metadata for QUEST#5 publication from crossref 2021-03-01 16:25:50 +01:00
Mickaël Véril
0c30ae95d2 Remove unused code 2021-02-18 11:04:17 +01:00
Mickaël Véril
ae89166163 Add QUEST#5 publication 2021-02-18 11:04:17 +01:00
Mickaël Véril
14ae7312fc Improvements for publications 2021-02-18 11:04:17 +01:00
Mickaël Véril
d1af83bbf9
Fix missing abstracts (#15) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Fix missing abstract for publications that provide additional data

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-18 11:56:00 +01:00
mveril
78fc5dd673
Fixes in the loading process (#14) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Use valueOf in ex.type

* Fix VertExcitationKind for custom files

* Fix excitationType bug when value is set to Single by default

* Remove the unnecessary valuOf()

* Copy type of excitation from the reference for custom files

* Remove sets dependency for %T1 to allow cross set %T1 reference data

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-11 10:44:35 +01:00
mveril
bebcfdd959
Fix null array in yaml (#13) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Fix null array in yaml

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-08 15:04:40 +01:00
mveril
24241a1207
Create a root folder for the molecules.zip file (#10) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Create a root folder for the Zip file

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-08 13:43:22 +01:00
mveril
7838048223
Better csv (#11) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Fix line break in methods for the csv

* Repeat the cell instead of putting a blank cell when the row/column span of the cell is larger than one

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-08 13:42:47 +01:00
mveril
24cc2153e0
Explicit others section in the yaml file (#12) 
* Add the others section explicitly in the yaml file

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-08 13:40:41 +01:00
mveril
3297ff0762
Allow to export table to csv (#9) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Fix tag stat_table

* First implementation of export table to csv

* Use custom data-csvtext propery to avoid warning emoji

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 16:46:13 +01:00
mveril
605d20492c
Avoid duplicated geometries on export (#8) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Replaces Array by Set in exportGeoms to avoid duplicates

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 15:41:39 +01:00
mveril
4baaaa0fc2
Allow to export geometries (#6) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Add function to export geometry as xyz

* Fix bug when printing z

* Fix align with website structures

* Add Export geometries fonctionality

* Better class name for select buttons

* Fix after =

* Enable export button only when it makes sense

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 11:15:26 +01:00