Pierre-Francois Loos
009eecdc11
CT
2021-12-03 20:32:14 +01:00
Pierre-Francois Loos
080ed64d6d
CT
2021-12-03 20:31:14 +01:00
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
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
0c43f9a336
test
2021-12-03 12:48:45 +01:00
4d41c1d8e3
test
2021-12-03 12:48:21 +01:00
718795aebb
More explicit export buttons
2021-11-29 13:48:59 +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
c3b19c8f7a
Fix pubimport picture file extension
2021-11-12 18:13:52 +01:00
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
c3f18d575e
New reference for excitation type is now only TBE_aug-cc-pVTZ
2021-11-03 13:29:12 +01:00
ba68dc7b5c
Fix symmetry
2021-11-03 13:29:12 +01:00
dbfe677e2b
last input correction
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
7fe13a7600
Update the fromXLSToLaTeX format to correctly handle double
2021-11-03 13:29:12 +01:00
2d8ed7b9f7
Add input file for double
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
7e0e677627
Fix excel2
2021-11-03 13:29:12 +01:00
ae49e99be1
New xlsx wo QUEST#2
2021-11-03 13:29:12 +01:00
b08795c66b
Fix subtitle
2021-09-01 19:39:58 +02:00
8d6e67c69c
Update known working versions
2021-03-29 18:11:50 +02:00
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
fd363c200a
Change requirements to use >=
2021-03-29 18:11:50 +02:00
abb1c9ec46
Add requirements.txt
2021-03-29 18:11:50 +02:00
da587e6168
Fix metarecover
2021-03-29 18:11:33 +02:00
dd43e12626
isSameArticle fix
2021-03-29 18:11:33 +02:00
56b4ff0435
fileName check in toFile method
2021-03-29 18:11:33 +02:00
d46e0af490
Add CT and n.d support
2021-03-29 18:11:33 +02:00
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
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
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
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
