PTEROSOR/QUESTDB_website
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Code Releases Activity
1,215 Commits 2 Branches 0 Tags 28 MiB
c3b19c8f7a
Commit Graph

376 Commits

Author SHA1 Message Date
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
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
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
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
Anthony Scemama
90eb3b8029 Remove broken link 2020-11-30 15:01:44 +01:00
Pierre-Francois Loos
1b0f196a6f
update QUEST5 and molecule image (#1) 2020-11-27 10:34:34 +01:00
Anthony Scemama
e03fb28a47 Cleaning 2020-11-26 00:29:06 +01:00
Anthony Scemama
66636ad021 Issue tracker 2020-11-24 18:59:01 +01:00
Anthony Scemama
feaee8acd1 Fast loading time 2020-11-20 00:23:28 +01:00
Anthony Scemama
768420b677 Acceleration 2020-11-19 23:18:52 +01:00
Anthony Scemama
5d637180c7 Faster uniq function 2020-11-19 23:12:14 +01:00
Anthony Scemama
f694529175 Remove some async DOI 2020-11-19 21:06:36 +01:00
Mickaël Véril
b16bc38a72 removes citation-js loading 2020-11-02 10:30:08 +01:00
Mickaël Véril
6eb8717f55 Save indexDB to window.indexDB automaticaly to avoid re-created it 2020-11-01 16:57:16 +01:00
Mickaël Véril
de8648e5f1 Add header option and better use of max-age 2020-11-01 16:54:57 +01:00
Mickaël Véril
ed21b74fc8 Use saved crossref data for publications 2020-11-01 16:18:00 +01:00
Mickaël Véril
2d9492471f Fix basis sort 2020-10-09 10:32:02 +02:00
Mickaël Véril
423db2ff9c Fix typo in sample plot filename 2020-10-02 10:03:43 +02:00
Mickaël Véril
3c0eb7f519 Fix initialization of size range 2020-09-29 15:25:14 +02:00
Mickaël Véril
bcaeb86566 Fix typo 2020-09-29 13:04:55 +02:00
Mickaël Véril
1fb7172f42 Reload size selector when needed 2020-09-29 12:13:00 +02:00
Mickaël Véril
2a1c9520ee Fix processingIndicator missing 2020-09-29 11:47:22 +02:00
Mickaël Véril
4131a34a1c reloadGeoms before reloadCustomFiles 2020-09-29 11:45:05 +02:00
Mickaël Véril
7273c3f392 Add filters for molecule size (defined by the number of non-H atoms) 2020-09-29 11:31:48 +02:00
Mickaël Véril
da4cb6e610 Load all: molecules at start 2020-09-28 15:41:23 +02:00
Mickaël Véril
b717bd302b Merge branch 'master' into readXYZ 2020-09-28 09:33:37 +02:00
Mickaël Véril
32b518c8f4 Add mhchemCE utility 2020-09-28 09:31:11 +02:00
Mickaël Véril
414b0a3b16 Add ChemDoodleWeb 2020-09-24 16:55:51 +02:00
Mickaël Véril
5d4039ea3b Use an extension method to fix Array.find don't support async callback 2020-09-21 17:03:10 +02:00
Mickaël Véril
2ecdb00eec Alphabetic order for selects 2020-09-21 11:13:36 +02:00
Pierre-Francois Loos
07bc8f9bae minor modif in publications 2020-09-21 09:19:54 +02:00
Mickaël Véril
dbd8facf06 Change sets handling 2020-09-20 17:54:16 +02:00
Mickaël Véril
3d192d3cde Increase the size of graph +50% 2020-09-16 10:01:40 +02:00
Mickaël Véril
7f37ee8000 Add unit to legend 2020-09-16 09:27:06 +02:00
Mickaël Véril
4dddd52b07 Replace energy by error 2020-09-16 09:21:20 +02:00
Mickaël Véril
3c3218dcf2 Fix x axis label 2020-09-15 16:56:39 +02:00
Mickaël Véril
220314190b Replace MAD by MAE 2020-09-15 15:56:15 +02:00
Mickaël Véril
d0870a2d0f Support scrollIntoView for sets 2020-09-14 16:01:29 +02:00
Mickaël Véril
f15140bc64 Change QUEST link to absolute in subsets 2020-09-14 15:16:24 +02:00
Pierre-Francois Loos
0a8cf70a73 subsets 2020-09-14 09:57:04 +02:00
Pierre-Francois Loos
3fa6aa7496 typo 2020-09-13 20:40:57 +02:00
Pierre-Francois Loos
9ca621dd99 logos 2020-09-12 22:27:15 +02:00
Pierre-Francois Loos
1ac008613c subsets 2020-09-11 14:33:45 +02:00