QUESTDB_website

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6647785d34 Denis new data Mickaël Véril 2020-10-24 17:29:14 +02:00
f6b222dd98 Fix non-d are Single Mickaël Véril 2020-10-21 14:18:21 +02:00
2aebccc215 New \sigma \rightarrow \pi^\star fix Mickaël Véril 2020-10-20 17:40:41 +02:00
9d33bacaab Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-20 17:01:53 +02:00
466a4eb945 Add spi (\sigma -> \pi^\star) support for xls format Mickaël Véril 2020-10-19 18:53:39 +02:00
a32c93f39d Denis fix Mickaël Véril 2020-10-19 18:52:09 +02:00
eb51524b91 Fix transition types Mickaël Véril 2020-10-16 17:34:32 +02:00
2885596bfa Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-13 17:31:09 +02:00
6c1579cde0 Fix spaces in \ce{HCP} Mickaël Véril 2020-10-13 17:26:32 +02:00
ef91c49929 Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-13 11:26:52 +02:00
ffa5bf89c3 Improve assert readability Mickaël Véril 2020-10-13 09:50:39 +02:00
8db4922cde Fix Oscillator strength for QUEST#5 paper addon Mickaël Véril 2020-10-12 17:22:27 +02:00
48078b6637 Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-12 16:51:52 +02:00
0ff21cc962 Fix EnumUltils.GetFlags Mickaël Véril 2020-10-12 16:49:35 +02:00
d6e25687a5 Fix excitationTypes enum shift Mickaël Véril 2020-10-12 16:45:26 +02:00
28cf428d01 Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-12 10:36:36 +02:00
efb2f8dbe3 Fix \Sigma^+ Mickaël Véril 2020-10-12 10:31:22 +02:00
83f8d98616 Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-12 09:53:35 +02:00
7f5a84e19d Fix sampleplot parameters not coresponding to the legend Mickaël Véril 2020-10-09 11:08:15 +02:00
2d9492471f Fix basis sort Mickaël Véril 2020-10-09 10:32:02 +02:00
13ea1361c2 self.Command is now uppercase Mickaël Véril 2020-10-08 18:41:13 +02:00
a973526f20 Fix Oscillator strength typo Mickaël Véril 2020-10-08 18:36:03 +02:00
8eded8313c Merge branch 'master' into newDataOldQuest Mickaël Véril 2020-10-06 13:59:25 +02:00
5a162ed07f Beter abstract class definition for formatHandlerBase Mickaël Véril 2020-10-06 13:59:06 +02:00
fd09643704 Add missing set parameter Mickaël Véril 2020-10-06 13:12:18 +02:00
39b4f085a7 Fix difluorodiazieine Mickaël Véril 2020-10-06 13:11:19 +02:00
286787c2df Update index Mickaël Véril 2020-10-06 09:41:07 +02:00
55a9fcea1e Fix format Mickaël Véril 2020-10-06 09:29:19 +02:00
b7d56c2df1 Add new data from XLS file Mickaël Véril 2020-10-05 17:30:21 +02:00
d685bee542 Fix fluorescence support for fromXLSToLaTeX format Mickaël Véril 2020-10-04 17:14:41 +02:00
6871e0f2e5 Deleting the commented code Mickaël Véril 2020-10-04 16:25:10 +02:00
f0905e68ad Update sample plot Mickaël Véril 2020-10-02 10:05:12 +02:00
423db2ff9c Fix typo in sample plot filename Mickaël Véril 2020-10-02 10:03:43 +02:00
7bf1d262e8 Fix carbon monoxide Mickaël Véril 2020-10-02 09:58:01 +02:00
8fbbd8f5ee Add favicon Mickaël Véril 2020-10-01 15:50:29 +02:00
5aa52dfb9f Fix typo for symmetry Mickaël Véril 2020-09-30 14:18:34 +02:00
8c1b5b541c Fix multiplicity is int Mickaël Véril 2020-09-30 14:09:44 +02:00
a10607bc54 Fix thioacetone.xyz Mickaël Véril 2020-09-29 15:41:50 +02:00
cf6a49913e Fix Hydrogen_Chloride Mickaël Véril 2020-09-29 15:39:42 +02:00
3c0eb7f519 Fix initialization of size range Mickaël Véril 2020-09-29 15:25:14 +02:00
5ed2e8f8d6 Add geometry for diazirine Mickaël Véril 2020-09-29 14:05:05 +02:00
bcaeb86566 Fix typo Mickaël Véril 2020-09-29 13:04:55 +02:00
88f3c59c97 Fix tetrazine geometry Mickaël Véril 2020-09-29 12:54:51 +02:00
1fb7172f42 Reload size selector when needed Mickaël Véril 2020-09-29 12:13:00 +02:00
2a1c9520ee Fix processingIndicator missing Mickaël Véril 2020-09-29 11:47:22 +02:00
4131a34a1c reloadGeoms before reloadCustomFiles Mickaël Véril 2020-09-29 11:45:05 +02:00
7273c3f392 Add filters for molecule size (defined by the number of non-H atoms) Mickaël Véril 2020-09-29 11:31:48 +02:00
3088f44e9e Add count Array extension Mickaël Véril 2020-09-29 11:29:40 +02:00
7bfa5b6f03 Merge branch 'readXYZ' Mickaël Véril 2020-09-28 16:25:31 +02:00
2e01ca99d2 Fix molecules metadata Mickaël Véril 2020-09-28 16:13:00 +02:00
da4cb6e610 Load all: molecules at start Mickaël Véril 2020-09-28 15:41:23 +02:00
85ab5b9968 Change geometries handling Mickaël Véril 2020-09-28 15:39:46 +02:00
a65fe57d35 Merge branch 'master' into readXYZ Mickaël Véril 2020-09-28 10:36:31 +02:00
9d046e1f01 Fix hydrogen_sulfide.xyz missing Mickaël Véril 2020-09-28 10:36:11 +02:00
b717bd302b Merge branch 'master' into readXYZ Mickaël Véril 2020-09-28 09:33:37 +02:00
32b518c8f4 Add mhchemCE utility Mickaël Véril 2020-09-28 09:31:11 +02:00
21ff5e0129 Update index for symmetry in geometry parser Mickaël Véril 2020-09-27 17:11:10 +02:00
503c18fd32 Merge branch 'master' into readXYZ Mickaël Véril 2020-09-27 17:08:51 +02:00
d77fb78cc9 Add molecule parameter to each XYZ Mickaël Véril 2020-09-27 16:41:49 +02:00
f45f0f0436 Fix BeF filename case Mickaël Véril 2020-09-27 16:27:43 +02:00
5736776d73 Fix cyanogen.xyz GS Mickaël Véril 2020-09-27 13:44:01 +02:00
5008110f99 Use ChemDoodle to read geometries Mickaël Véril 2020-09-24 18:39:10 +02:00
54d883e64b Fix findAllIndexes Mickaël Véril 2020-09-24 18:38:45 +02:00
1119c6c9e5 Add findAllIndexes Array extension Mickaël Véril 2020-09-24 16:56:51 +02:00
414b0a3b16 Add ChemDoodleWeb Mickaël Véril 2020-09-24 16:55:51 +02:00
6ad145ba0e Remove unnescesary function name for ArrayExtensions Mickaël Véril 2020-09-24 16:53:11 +02:00
58d55cefe6 Move QUEST#5 structures to the right place Mickaël Véril 2020-09-24 16:05:47 +02:00
a15ed69954 Add QUEST#3 ADC(2.5) data Mickaël Véril 2020-09-23 18:42:28 +02:00
fb63d930b9 Add fluorescence data for ADC(2.5) QUEST#1 Mickaël Véril 2020-09-23 18:39:26 +02:00
52374904c7 Fix fluorescence bug in ADC25generator Mickaël Véril 2020-09-23 16:22:25 +02:00
27bdd91696 Fix ADC(2.5) for QUEST#1,1 Mickaël Véril 2020-09-23 15:52:12 +02:00
81bb086861 Mouve function at the top Mickaël Véril 2020-09-23 15:25:26 +02:00
becd35461f Remove unused class Mickaël Véril 2020-09-23 15:24:03 +02:00
6c37680315 Fix errors for ADC25generator Mickaël Véril 2020-09-23 15:21:49 +02:00
f2c01a1b85 Fix set parser for python Mickaël Véril 2020-09-23 15:21:23 +02:00
38507515e8 Fix bug in ADC25generator Mickaël Véril 2020-09-23 12:09:53 +02:00
024b284386 Fix bugs in data python library Mickaël Véril 2020-09-23 12:08:02 +02:00
99cb672fd1 Fix missing comma Mickaël Véril 2020-09-22 15:06:43 +02:00
3c2d873458 Replace must by should in unsafe assetion Mickaël Véril 2020-09-22 15:04:33 +02:00
ef01cced39 Add ex.initial != ex.final assertion in debug mode Mickaël Véril 2020-09-22 15:03:37 +02:00
076d9b17e6 Fix nitroxyl \pi \rightarrow 3p Mickaël Véril 2020-09-22 14:56:38 +02:00
afb6d54e96 fix unwanted parenthesis Mickaël Véril 2020-09-22 14:51:38 +02:00
e629f62519 Fix acrolein n->3s Mickaël Véril 2020-09-22 14:40:53 +02:00
460b6083ba Fix nitrosomethane 3s/3p Mickaël Véril 2020-09-22 14:35:02 +02:00
8d34a79dd1 Fix 1 ^1A^\prime 1 ^1A^\prime Mickaël Véril 2020-09-22 14:30:51 +02:00
867733f945 Fix nitrosomethane Mickaël Véril 2020-09-22 14:21:57 +02:00
933423c9e2 Fix formamide FCI Mickaël Véril 2020-09-22 14:21:35 +02:00
37cf2f9d2f Fix dinitrogen TBE Mickaël Véril 2020-09-22 14:21:18 +02:00
2e2404747d Fix CopyExcitationsTypeFrom assertion Mickaël Véril 2020-09-22 13:53:53 +02:00
7762ec50ff Fix typo in Carbon monoxide Mickaël Véril 2020-09-22 11:54:44 +02:00
94d2b650d4 Fix bug in convertState Mickaël Véril 2020-09-22 11:54:12 +02:00
e261d38026 Add basis to TBE Mickaël Véril 2020-09-22 10:41:07 +02:00
f09ee7c0e0 Fix carbon monoxide name Mickaël Véril 2020-09-22 10:40:56 +02:00
07a389de77 Oscilator forces becomes Oscilator strenght Mickaël Véril 2020-09-22 10:05:05 +02:00
1fe9de068b Some index fixes in data excitations Mickaël Véril 2020-09-21 17:03:58 +02:00
5d4039ea3b Use an extension method to fix Array.find don't support async callback Mickaël Véril 2020-09-21 17:03:10 +02:00
2ecdb00eec Alphabetic order for selects Mickaël Véril 2020-09-21 11:13:36 +02:00
a84c5884ec rm Benzene CASPT2 lit. Mickaël Véril 2020-09-21 11:13:06 +02:00
8e109f6000 Fix TBE water Mickaël Véril 2020-09-21 11:00:57 +02:00
882c05b0e4 Fix cyclopropenethione Mickaël Véril 2020-09-21 10:07:22 +02:00

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