64 Commits

Author	SHA1	Message	Date
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
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
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	6eb8717f55	Save indexDB to window.indexDB automaticaly to avoid re-created it	2020-11-01 16:57:16 +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	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
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
Pierre-Francois Loos	10fca197cc	modifs	2020-09-10 14:14:20 +02:00
Mickaël Véril	1a9198082b	Apply new method name in code	2020-09-09 18:23:39 +02:00
Mickaël Véril	2186f849a5	Rewriting of publication sort method using array	2020-09-09 17:58:56 +02:00
Mickaël Véril	ec92f2d802	Article without DOI support	2020-09-09 17:47:35 +02:00
Mickaël Véril	71114dedd4	remove unused variable	2020-09-04 16:34:11 +02:00
Mickaël Véril	7b25b3e580	Fix bug when DOI is not defined	2020-09-04 15:08:53 +02:00
Mickaël Véril	0b09a98713	Remove DOI class	2020-09-04 14:59:55 +02:00
Mickaël Véril	7048ffe7ad	Use set instead of DOI in T1ref	2020-09-04 12:15:37 +02:00
Mickaël Véril	4b5a0382e2	Remove not requred method="post" for form_dat	2020-09-04 10:44:56 +02:00
Mickaël Véril	8223e9928a	Fix duplicate lines of code	2020-09-03 17:15:58 +02:00
Mickaël Véril	461e2f8340	Minor performance improvement	2020-09-03 17:12:08 +02:00
Mickaël Véril	0359764e55	Fix VertExcitationKind in stats	2020-09-03 16:55:26 +02:00
Mickaël Véril	6ead74674e	Remove not required (and time-consuming) mathjax typesetting for molecules select	2020-09-02 16:42:04 +02:00
Mickaël Véril	d200c10080	Delete getPublis.js Replaced by PubliDB.js since 62acffa870	2020-08-26 15:13:54 +02:00
Mickaël Véril	cdb5f5978c	Fix error for "Unknow set" (when DOI is not defined in data file)	2020-08-26 15:04:30 +02:00