|
|
2aebccc215
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
|
|
a32c93f39d
|
Denis fix
|
2020-10-19 18:52:09 +02:00 |
|
|
|
eb51524b91
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
|
|
2885596bfa
|
Merge branch 'master' into newDataOldQuest
|
2020-10-13 17:31:09 +02:00 |
|
|
|
6c1579cde0
|
Fix spaces in \ce{HCP}
|
2020-10-13 17:26:32 +02:00 |
|
|
|
ef91c49929
|
Merge branch 'master' into newDataOldQuest
|
2020-10-13 11:26:52 +02:00 |
|
|
|
ffa5bf89c3
|
Improve assert readability
|
2020-10-13 11:26:03 +02:00 |
|
|
|
8db4922cde
|
Fix Oscillator strength for QUEST#5 paper addon
|
2020-10-12 17:22:27 +02:00 |
|
|
|
48078b6637
|
Merge branch 'master' into newDataOldQuest
|
2020-10-12 16:51:52 +02:00 |
|
|
|
0ff21cc962
|
Fix EnumUltils.GetFlags
|
2020-10-12 16:49:35 +02:00 |
|
|
|
d6e25687a5
|
Fix excitationTypes enum shift
|
2020-10-12 16:45:26 +02:00 |
|
|
|
28cf428d01
|
Merge branch 'master' into newDataOldQuest
|
2020-10-12 10:36:36 +02:00 |
|
|
|
efb2f8dbe3
|
Fix \Sigma^+
|
2020-10-12 10:31:22 +02:00 |
|
|
|
83f8d98616
|
Merge branch 'master' into newDataOldQuest
|
2020-10-12 09:53:35 +02:00 |
|
|
|
7f5a84e19d
|
Fix sampleplot parameters not coresponding to the legend
|
2020-10-09 11:08:15 +02:00 |
|
|
|
a973526f20
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +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 |
|
|
|
b7d56c2df1
|
Add new data from XLS file
|
2020-10-05 17:30:21 +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 |
|
|
|
5ed2e8f8d6
|
Add geometry for diazirine
|
2020-09-29 14:05:05 +02:00 |
|
|
|
88f3c59c97
|
Fix tetrazine geometry
|
2020-09-29 12:54:51 +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 |
|
|
|
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 |
|
|
|
27bdd91696
|
Fix ADC(2.5) for QUEST#1,1
|
2020-09-23 15:52:12 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
dbd8facf06
|
Change sets handling
|
2020-09-20 17:54:16 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
93a38ff9ce
|
Add ADC(2.5) files
|
2020-09-14 11:30:57 +02:00 |
|
|
|
a9bba27fcb
|
Merge branch 'master' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ
|
2020-09-13 18:23:37 +02:00 |
|
|
|
8dcab0b702
|
Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ
|
2020-09-13 18:16:15 +02:00 |
|
|
|
9ca621dd99
|
logos
|
2020-09-12 22:27:15 +02:00 |
|
|
|
853b045431
|
logo
|
2020-09-12 16:44:58 +02:00 |
|
|
|
3f9f7108b3
|
hasType test is now irrelevent
|
2020-09-11 16:55:53 +02:00 |
|
|
|
707606956d
|
square logo
|
2020-09-11 14:29:42 +02:00 |
|
|
|
43431ed077
|
OK with front page
|
2020-09-11 13:57:40 +02:00 |
|
|
|
363547714e
|
Fix CNRS.png is not an executable
|
2020-09-11 10:18:16 +02:00 |
|
|
|
8a85918f96
|
Merge branch 'master' into ADC
|
2020-09-11 09:33:24 +02:00 |
|
|
|
ea0db71417
|
Change QUEST home image
|
2020-09-10 19:31:39 +02:00 |
|
|
|
bdb5d86215
|
Merge branch 'master' into QUEST5
|
2020-09-10 17:37:57 +02:00 |
|
|
|
43629ee74e
|
pdf to png
|
2020-09-10 17:15:48 +02:00 |
|
|
|
85d8ee87c0
|
Update QUEST#5 data from Denis XLSX
|
2020-09-10 16:07:35 +02:00 |
|
|
|
222fb53f14
|
subsets
|
2020-09-10 15:37:48 +02:00 |
|
|
|
8892d49f5e
|
Merge branch 'master' into ADC
|
2020-09-10 10:58:33 +02:00 |
|
|
|
17746a0691
|
Merge branch 'master' into QUEST5
|
2020-09-10 10:58:16 +02:00 |
|
