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Author	SHA1	Message	Date
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	60dc8f7411	QUEST 6 and 7	2021-12-03 20:15:12 +01:00
Pierre-Francois Loos	f9d9acf985	subsets	2021-12-03 20:02:55 +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	b5ef408750	Fix subsets size	2021-11-29 13:48:59 +01:00
Mickaël Véril	cbb0e351fe	Update subsets	2021-11-29 13:48:59 +01:00
Mickaël Véril	51e60c9c08	Add CT support	2021-11-12 18:13:52 +01:00
Mickaël Véril	ebffabb384	Fix CT transition for hydrogen chloride	2021-11-12 18:13:52 +01:00
Mickaël Véril	e0e3bb1597	Support LaTex in molecule name	2021-11-12 18:13:52 +01:00
Mickaël Véril	c3b19c8f7a	Fix pubimport picture file extension	2021-11-12 18:13:52 +01:00
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