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Commit Graph

655 Commits

Author SHA1 Message Date
9cdb57208f
Fix dimethylaniline.xyz geometry
Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error!
2022-05-27 13:52:42 +02:00
816e4e6ec1 Fix QUEST#6 experimental 2021-12-06 09:32:45 +01:00
9b23fdce66 Add QUEST#7 publication 2021-12-06 09:32:21 +01:00
331bf4280e Add data from QUEST#6 main paper 2021-12-06 09:32:00 +01:00
e8aa3011d8 Add picture and abstract for Grotjahn publication 2021-12-06 09:30:55 +01:00
25f0f5099a Add Grotjahn publication 2021-12-06 09:30:35 +01:00
Pierre-Francois Loos
fd5e71fce5 CT 2021-12-03 20:22:58 +01:00
Pierre-Francois Loos
02d026639f CT 2021-12-03 20:20:20 +01:00
Pierre-Francois Loos
f9d9acf985 subsets 2021-12-03 20:02:55 +01:00
b5ef408750 Fix subsets size 2021-11-29 13:48:59 +01:00
cbb0e351fe Update subsets 2021-11-29 13:48:59 +01:00
51e60c9c08 Add CT support 2021-11-12 18:13:52 +01:00
ebffabb384 Fix CT transition for hydrogen chloride 2021-11-12 18:13:52 +01:00
e0e3bb1597 Support LaTex in molecule name 2021-11-12 18:13:52 +01:00
ba68dc7b5c Fix symmetry 2021-11-03 13:29:12 +01:00
990e838577 Replace QUEST#2,1 by QUEST#2,0 2021-11-03 13:29:12 +01:00
76e76aacb9 Big fix for double and formamide 2021-11-03 13:29:12 +01:00
fa10f600b8 Update QUEST#2 2021-11-03 13:29:12 +01:00
c85e67c167 Fix "n.d." 2021-11-03 13:29:12 +01:00
c726155e81 Some fixes and update on data 2021-11-03 13:29:12 +01:00
2ae35850e1 Fix the inversion of 3 and 4 ^1A^\prime of formamide 2021-11-03 13:29:12 +01:00
baca7f5d96 Update data except QUEST#2 2021-11-03 13:29:12 +01:00
659bd97dd3 Support indexed date 2021-03-01 16:25:50 +01:00
04a0d193af Update metadata for QUEST#5 publication from crossref 2021-03-01 16:25:50 +01:00
0c30ae95d2 Remove unused code 2021-02-18 11:04:17 +01:00
ae89166163 Add QUEST#5 publication 2021-02-18 11:04:17 +01:00
14ae7312fc Improvements for publications 2021-02-18 11:04:17 +01:00
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
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
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
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
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
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
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
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
721d95b4d0 Fix uniq function 2020-12-01 23:52:53 +01:00
c085809936 check if url is in cache 2020-11-30 00:17:08 +01:00
1b0f196a6f
update QUEST5 and molecule image (#1) 2020-11-27 10:34:34 +01:00
e03fb28a47 Cleaning 2020-11-26 00:29:06 +01:00
616e23fc62 Fix URL 2020-11-25 01:59:56 +01:00
2b6099dff9 Deploy 2020-11-25 01:52:53 +01:00
66636ad021 Issue tracker 2020-11-24 18:59:01 +01:00
feaee8acd1 Fast loading time 2020-11-20 00:23:28 +01:00
62b92912b6 Fast load time 2020-11-19 23:56:04 +01:00
768420b677 Acceleration 2020-11-19 23:18:52 +01:00
5d637180c7 Faster uniq function 2020-11-19 23:12:14 +01:00
a77774882e Simplified code 2020-11-16 12:56:16 +01:00
8961e3e06a Accelerated load time 2020-11-16 12:44:21 +01:00
f7c410a5f4 Fix CCSDT-3 and EOM-MP2 for QUEST#5 2020-11-09 16:40:05 +01:00
31ca4517ba Fix excitation type 2020-11-09 16:04:25 +01:00