|
|
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 |
|
|
|
81bb086861
|
Mouve function at the top
|
2020-09-23 15:25:26 +02:00 |
|
|
|
becd35461f
|
Remove unused class
|
2020-09-23 15:24:03 +02:00 |
|
|
|
6c37680315
|
Fix errors for ADC25generator
|
2020-09-23 15:21:49 +02:00 |
|
|
|
f2c01a1b85
|
Fix set parser for python
|
2020-09-23 15:21:23 +02:00 |
|
|
|
38507515e8
|
Fix bug in ADC25generator
|
2020-09-23 12:09:53 +02:00 |
|
|
|
024b284386
|
Fix bugs in data python library
|
2020-09-23 12:08:02 +02:00 |
|
|
|
99cb672fd1
|
Fix missing comma
|
2020-09-22 15:06:43 +02:00 |
|
|
|
3c2d873458
|
Replace must by should in unsafe assetion
|
2020-09-22 15:04:33 +02:00 |
|
|
|
ef01cced39
|
Add ex.initial != ex.final assertion in debug mode
|
2020-09-22 15:03:37 +02:00 |
|
|
|
076d9b17e6
|
Fix nitroxyl \pi \rightarrow 3p
|
2020-09-22 14:56:38 +02:00 |
|
|
|
afb6d54e96
|
fix unwanted parenthesis
|
2020-09-22 14:51:38 +02:00 |
|
|
|
e629f62519
|
Fix acrolein n->3s
|
2020-09-22 14:40:53 +02:00 |
|
|
|
460b6083ba
|
Fix nitrosomethane 3s/3p
|
2020-09-22 14:35:02 +02:00 |
|
|
|
8d34a79dd1
|
Fix 1 ^1A^\prime 1 ^1A^\prime
|
2020-09-22 14:30:51 +02:00 |
|
|
|
867733f945
|
Fix nitrosomethane
|
2020-09-22 14:21:57 +02:00 |
|
|
|
933423c9e2
|
Fix formamide FCI
|
2020-09-22 14:21:35 +02:00 |
|
|
|
37cf2f9d2f
|
Fix dinitrogen TBE
|
2020-09-22 14:21:18 +02:00 |
|
|
|
2e2404747d
|
Fix CopyExcitationsTypeFrom assertion
|
2020-09-22 13:53:53 +02:00 |
|
|
|
7762ec50ff
|
Fix typo in Carbon monoxide
|
2020-09-22 11:54:44 +02:00 |
|
|
|
94d2b650d4
|
Fix bug in convertState
|
2020-09-22 11:54:12 +02:00 |
|
|
|
e261d38026
|
Add basis to TBE
|
2020-09-22 10:41:07 +02:00 |
|
|
|
f09ee7c0e0
|
Fix carbon monoxide name
|
2020-09-22 10:40:56 +02:00 |
|
|
|
07a389de77
|
Oscilator forces becomes Oscilator strenght
|
2020-09-22 10:05:05 +02:00 |
|
|
|
1fe9de068b
|
Some index fixes in data excitations
|
2020-09-21 17:03:58 +02:00 |
|
|
|
5d4039ea3b
|
Use an extension method to fix Array.find don't support async callback
|
2020-09-21 17:03:10 +02:00 |
|
