|
|
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 |
|
|
|
2ecdb00eec
|
Alphabetic order for selects
|
2020-09-21 11:13:36 +02:00 |
|
|
|
a84c5884ec
|
rm Benzene CASPT2 lit.
|
2020-09-21 11:13:06 +02:00 |
|
|
|
8e109f6000
|
Fix TBE water
|
2020-09-21 11:00:57 +02:00 |
|
|
|
882c05b0e4
|
Fix cyclopropenethione
|
2020-09-21 10:07:22 +02:00 |
|
|
|
d8afe017ab
|
Merge branch 'master' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ
|
2020-09-21 09:42:21 +02:00 |
|
|
|
e383ee97e2
|
Add the posibility to add suffix for ADC25generator
|
2020-09-21 09:42:16 +02:00 |
|
|
|
07bc8f9bae
|
minor modif in publications
|
2020-09-21 09:19:54 +02:00 |
|
|
|
dbd8facf06
|
Change sets handling
|
2020-09-20 17:54:16 +02:00 |
|
|
|
9b17b8c41c
|
Merge branch 'master' into ADC
|
2020-09-16 10:01:59 +02:00 |
|
|
|
3d192d3cde
|
Increase the size of graph +50%
|
2020-09-16 10:01:40 +02:00 |
|
|
|
7f37ee8000
|
Add unit to legend
|
2020-09-16 09:27:06 +02:00 |
|
|
|
4dddd52b07
|
Replace energy by error
|
2020-09-16 09:21:20 +02:00 |
|
|
|
3c3218dcf2
|
Fix x axis label
|
2020-09-15 16:56:39 +02:00 |
|
|
|
220314190b
|
Replace MAD by MAE
|
2020-09-15 15:56:15 +02:00 |
|
|
|
abaee88903
|
Fix code.fromString must retrun a code not a method
|
2020-09-15 15:31:17 +02:00 |
|
|
|
537d627fbf
|
Add ADC(2.5) for QUEST#3 addon
|
2020-09-15 15:27:25 +02:00 |
|
|
|
736221223c
|
Add code for QUEST#3 ADC addon
|
2020-09-15 15:22:02 +02:00 |
|
|
|
69cd916909
|
Merge branch 'master' into ADC
|
2020-09-15 15:21:15 +02:00 |
|
|
|
dfb6a2a14a
|
Add code for QUEST#3 ADC
|
2020-09-15 15:21:02 +02:00 |
|
|
|
e08001afb8
|
Merge branch 'master' into ADC
|
2020-09-15 13:02:07 +02:00 |
|
|
|
c12a798cbc
|
Fix upercase cc in basis
|
2020-09-15 13:01:50 +02:00 |
|
|
|
03577a4636
|
Merge branch 'master' into ADC
|
2020-09-15 12:52:30 +02:00 |
|
|
|
c89e865597
|
Improvement in ADC25generator
|
2020-09-15 12:51:47 +02:00 |
|
|
|
b250227f47
|
Use os.makedirs instead of mkdir
|
2020-09-15 12:51:07 +02:00 |
|
|
|
c6e6f308d0
|
Put geom in QUEST#3 ADC
|
2020-09-15 10:31:34 +02:00 |
|
|
|
45cbad1cc6
|
Merge branch 'master' into ADC
|
2020-09-15 09:53:53 +02:00 |
|
|
|
093dc61602
|
Update README
|
2020-09-15 09:39:23 +02:00 |
|
|
|
5193c5630f
|
Fix QUEST#5 data and update it
|
2020-09-15 09:32:55 +02:00 |
|
|
|
252884d995
|
Fix missing geometry
|
2020-09-14 17:24:34 +02:00 |
|
|
|
7790367ee0
|
DOI not yet replaced by article in ADC files
|
2020-09-14 16:32:11 +02:00 |
|
|
|
b318108be7
|
Merge branch 'master' into ADC
|
2020-09-14 16:15:13 +02:00 |
|
|
|
d0870a2d0f
|
Support scrollIntoView for sets
|
2020-09-14 16:01:29 +02:00 |
|
