|
|
a973526f20
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
|
|
8eded8313c
|
Merge branch 'master' into newDataOldQuest
|
2020-10-06 13:59:25 +02:00 |
|
|
|
5a162ed07f
|
Beter abstract class definition for formatHandlerBase
|
2020-10-06 13:59:06 +02:00 |
|
|
|
fd09643704
|
Add missing set parameter
|
2020-10-06 13:12:18 +02:00 |
|
|
|
39b4f085a7
|
Fix difluorodiazieine
|
2020-10-06 13:11:19 +02:00 |
|
|
|
286787c2df
|
Update index
|
2020-10-06 09:41:07 +02:00 |
|
|
|
55a9fcea1e
|
Fix format
|
2020-10-06 09:29:19 +02:00 |
|
|
|
b7d56c2df1
|
Add new data from XLS file
|
2020-10-05 17:30:21 +02:00 |
|
|
|
d685bee542
|
Fix fluorescence support for fromXLSToLaTeX format
|
2020-10-04 17:14:41 +02:00 |
|
|
|
6871e0f2e5
|
Deleting the commented code
|
2020-10-04 16:25:10 +02:00 |
|
|
|
f0905e68ad
|
Update sample plot
|
2020-10-02 10:05:12 +02:00 |
|
|
|
423db2ff9c
|
Fix typo in sample plot filename
|
2020-10-02 10:03:43 +02:00 |
|
|
|
7bf1d262e8
|
Fix carbon monoxide
|
2020-10-02 09:58:01 +02:00 |
|
|
|
8fbbd8f5ee
|
Add favicon
|
2020-10-01 15:50:29 +02:00 |
|
|
|
5aa52dfb9f
|
Fix typo for symmetry
|
2020-09-30 14:18:34 +02:00 |
|
|
|
8c1b5b541c
|
Fix multiplicity is int
|
2020-09-30 14:09:44 +02:00 |
|
|
|
a10607bc54
|
Fix thioacetone.xyz
|
2020-09-29 15:41:50 +02:00 |
|
|
|
cf6a49913e
|
Fix Hydrogen_Chloride
|
2020-09-29 15:39:42 +02:00 |
|
|
|
3c0eb7f519
|
Fix initialization of size range
|
2020-09-29 15:25:14 +02:00 |
|
|
|
5ed2e8f8d6
|
Add geometry for diazirine
|
2020-09-29 14:05:05 +02:00 |
|
|
|
bcaeb86566
|
Fix typo
|
2020-09-29 13:04:55 +02:00 |
|
|
|
88f3c59c97
|
Fix tetrazine geometry
|
2020-09-29 12:54:51 +02:00 |
|
|
|
1fb7172f42
|
Reload size selector when needed
|
2020-09-29 12:13:00 +02:00 |
|
|
|
2a1c9520ee
|
Fix processingIndicator missing
|
2020-09-29 11:47:22 +02:00 |
|
|
|
4131a34a1c
|
reloadGeoms before reloadCustomFiles
|
2020-09-29 11:45:05 +02:00 |
|
|
|
7273c3f392
|
Add filters for molecule size (defined by the number of non-H atoms)
|
2020-09-29 11:31:48 +02:00 |
|
|
|
3088f44e9e
|
Add count Array extension
|
2020-09-29 11:29:40 +02:00 |
|
|
|
7bfa5b6f03
|
Merge branch 'readXYZ'
|
2020-09-28 16:25:31 +02:00 |
|
|
|
2e01ca99d2
|
Fix molecules metadata
|
2020-09-28 16:13:00 +02:00 |
|
|
|
da4cb6e610
|
Load all: molecules at start
|
2020-09-28 15:41:23 +02:00 |
|
|
|
85ab5b9968
|
Change geometries handling
|
2020-09-28 15:40:11 +02:00 |
|
|
|
a65fe57d35
|
Merge branch 'master' into readXYZ
|
2020-09-28 10:36:31 +02:00 |
|
|
|
9d046e1f01
|
Fix hydrogen_sulfide.xyz missing
|
2020-09-28 10:36:11 +02:00 |
|
|
|
b717bd302b
|
Merge branch 'master' into readXYZ
|
2020-09-28 09:33:37 +02:00 |
|
|
|
32b518c8f4
|
Add mhchemCE utility
|
2020-09-28 09:31:11 +02:00 |
|
|
|
21ff5e0129
|
Update index for symmetry in geometry parser
|
2020-09-27 17:11:10 +02:00 |
|
|
|
503c18fd32
|
Merge branch 'master' into readXYZ
|
2020-09-27 17:08:51 +02:00 |
|
|
|
d77fb78cc9
|
Add molecule parameter to each XYZ
|
2020-09-27 17:08:30 +02:00 |
|
|
|
f45f0f0436
|
Fix BeF filename case
|
2020-09-27 16:27:43 +02:00 |
|
|
|
5736776d73
|
Fix cyanogen.xyz GS
|
2020-09-27 13:44:01 +02:00 |
|
|
|
5008110f99
|
Use ChemDoodle to read geometries
|
2020-09-24 18:39:10 +02:00 |
|
|
|
54d883e64b
|
Fix findAllIndexes
|
2020-09-24 18:38:45 +02:00 |
|
|
|
1119c6c9e5
|
Add findAllIndexes Array extension
|
2020-09-24 16:56:51 +02:00 |
|
|
|
414b0a3b16
|
Add ChemDoodleWeb
|
2020-09-24 16:55:51 +02:00 |
|
|
|
6ad145ba0e
|
Remove unnescesary function name for ArrayExtensions
|
2020-09-24 16:53:11 +02:00 |
|
|
|
58d55cefe6
|
Move QUEST#5 structures to the right place
|
2020-09-24 16:05:47 +02:00 |
|
|
|
a15ed69954
|
Add QUEST#3 ADC(2.5) data
|
2020-09-23 18:42:28 +02:00 |
|
|
|
fb63d930b9
|
Add fluorescence data for ADC(2.5) QUEST#1
|
2020-09-23 18:39:26 +02:00 |
|
|
|
52374904c7
|
Fix fluorescence bug in ADC25generator
|
2020-09-23 16:22:40 +02:00 |
|
|
|
27bdd91696
|
Fix ADC(2.5) for QUEST#1,1
|
2020-09-23 15:52:12 +02:00 |
|
