384 Commits

Author	SHA1	Message	Date
Pierre-Francois Loos	242dde167e	CT	2021-12-03 20:27:26 +01:00
Pierre-Francois Loos	a2374f8754	CT	2021-12-03 20:23:20 +01:00
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	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	e0e3bb1597	Support LaTex in molecule name	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	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