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Author SHA1 Message Date
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
mveril
f37f7b47d9
Fix graph_div must be outside of the statistics table (#7) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

* Fix tag stat_table

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 11:14:01 +01:00
mveril
563726c954
Proposition of a new references page (#5) 
* Fix broken link

* Fix bug in indexDB

* Proposition of a new references page

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 11:11:09 +01:00
mveril
c0cc26d1f5
Fix null instead of undefined in indexDB (#4) 
* Fix broken link

* Fix bug in indexDB

* Fix sourceFile  for each geometry

Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-12-07 11:07:16 +01:00
Anthony Scemama
721d95b4d0 Fix uniq function 2020-12-01 23:52:53 +01:00
Anthony Scemama
057146838f
Fix broken link (#3) 
Co-authored-by: Mickaël Véril <mveril@irsamc.ups-tlse.fr>
 2020-11-30 15:03:34 +01:00
Anthony Scemama
90eb3b8029 Remove broken link 2020-11-30 15:01:44 +01:00
Anthony Scemama
c085809936 check if url is in cache 2020-11-30 00:17:08 +01:00
Anthony Scemama
008da4490a Update README 2020-11-27 10:35:09 +01:00
Pierre-Francois Loos
1b0f196a6f
update QUEST5 and molecule image (#1) 2020-11-27 10:34:34 +01:00
Anthony Scemama
eae930b25f
Update README.md 2020-11-26 00:38:53 +01:00
Anthony Scemama
e03fb28a47 Cleaning 2020-11-26 00:29:06 +01:00
Anthony Scemama
3e731d0579
Create LICENSE 2020-11-25 23:44:46 +01:00