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b28a783e5d
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
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|
faef08c79f
|
Remove unnescesary files
|
2020-04-08 15:30:13 +02:00 |
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3d900e9fb3
|
Merge branch 'master' into QUEST2
|
2020-04-08 11:35:11 +02:00 |
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|
e2485a833f
|
Add %T1 filterParams
|
2020-04-08 11:34:52 +02:00 |
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|
d50b3b5eca
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
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|
29f4936345
|
Fix symmetry for the second excitation of TBE CBS of benzene
|
2020-03-31 14:31:19 +02:00 |
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0dc9adaa76
|
Merge branch 'master' into QUEST2
|
2020-03-31 14:26:09 +02:00 |
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a5886352fe
|
Fix bug when excitation type is empty
|
2020-03-31 14:24:01 +02:00 |
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cbe41a3cbd
|
Merge branch 'master' into QUEST2
|
2020-03-30 16:37:34 +02:00 |
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|
53abf1f278
|
Remove isCorrectedTBE function
|
2020-03-30 16:36:42 +02:00 |
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6d117915f5
|
Remove T1>50 assetion for QUEST#2
|
2020-03-30 15:49:44 +02:00 |
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cb70bcdc6b
|
Add TBE
|
2020-03-28 16:13:00 +01:00 |
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5db9a8d640
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
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14ed96134d
|
Fix symmetry alignment for QUEST#2
|
2020-03-27 14:44:57 +01:00 |
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1fe9da3287
|
Merge branch 'master' into QUEST2
|
2020-03-27 14:35:50 +01:00 |
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caf0ef124f
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
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789adff686
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
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a4c146ba1d
|
Delete unnecessary files
|
2020-03-27 14:11:15 +01:00 |
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d2da9e987b
|
Fix carbon dimer symmetry
|
2020-03-27 11:46:56 +01:00 |
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76d4582c83
|
Fix doublon assertion
|
2020-03-26 17:58:27 +01:00 |
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f1f980be31
|
Merge branch 'master' into QUEST2
|
2020-03-26 17:54:07 +01:00 |
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79b66f33cd
|
Fix doublon assertion
|
2020-03-26 17:53:42 +01:00 |
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33cd88d8bb
|
Merge branch 'master' into QUEST2
|
2020-03-26 17:45:14 +01:00 |
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52f536a654
|
Fix RequestHeader
|
2020-03-26 17:44:44 +01:00 |
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9a0809606f
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
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b171001b38
|
Remove cache for text files
|
2020-03-20 11:10:56 +01:00 |
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b9919ef184
|
Change excitationTypes names
|
2020-03-20 11:09:48 +01:00 |
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110d8e9819
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
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24079012e8
|
Delete active space data
|
2020-03-20 10:28:33 +01:00 |
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c771568bb5
|
Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 18:07:02 +01:00 |
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9bce112b27
|
Better design for publication page
|
2020-03-19 18:06:29 +01:00 |
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c78ec858fb
|
Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 16:27:17 +01:00 |
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9d3c413239
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
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655a30d78f
|
Add "The Quest for Highly Accurate Excitation Energies: A Computational Perspective review" to other publications
|
2020-03-18 15:34:59 +01:00 |
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78aea33f81
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-18 15:02:20 +01:00 |
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ac60bbb978
|
Merge branch 'publis.yaml' into TBE
|
2020-03-18 14:54:37 +01:00 |
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b6d180c933
|
Delete old file format
|
2020-03-18 14:27:47 +01:00 |
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cc9e167726
|
Fix formaldehyde STEOM bad method
|
2020-03-17 19:00:44 +01:00 |
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622a7dae6a
|
Fix T1 and oscilatorForces inversion
|
2020-03-17 14:00:31 +01:00 |
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97f25af23d
|
Add unsafe assertion
|
2020-03-17 13:48:42 +01:00 |
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66e47a46ee
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
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df21468622
|
Add assertions
|
2020-03-14 17:29:47 +01:00 |
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91781b1c1d
|
Fix number for nitrosomethane CC3 6-31+G(d)
|
2020-03-11 10:52:16 +01:00 |
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14446864b5
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
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fc44b1e391
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
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fcf71efa1e
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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fdc573d9cf
|
Merge branch 'TBE' into QUEST#3
|
2020-03-08 16:17:29 +01:00 |
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828fa5cf6c
|
Add description class and simplify lables
|
2020-03-08 16:17:04 +01:00 |
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477be17a5a
|
Fix empty files
|
2020-03-07 13:12:54 +01:00 |
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8cd5a984c4
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
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f30d271ae7
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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ff248558fb
|
Fix \prime
|
2020-02-28 18:25:51 +01:00 |
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0ecb6a26f6
|
Merge branch 'TBE' into QUEST#3
|
2020-02-28 16:10:26 +01:00 |
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e10ade912a
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
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0d2cf406e1
|
Fix doublon
|
2020-02-27 15:14:42 +01:00 |
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2f3fd46f46
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
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e5c5f120e0
|
Fix doublon
|
2020-02-27 12:43:18 +01:00 |
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85d48a336e
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
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559c8d5eb7
|
Fix bug in nitrosomethane
|
2020-02-27 10:28:08 +01:00 |
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a986d9ae72
|
Fix some files
|
2020-02-27 10:23:37 +01:00 |
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ad2238c664
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
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e66c042d2a
|
Optional separator between method and basis in toString() method
|
2020-02-20 11:54:50 +01:00 |
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50c814b612
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
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c9bea63f51
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
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5fd4ad54c5
|
Use LaTeX standard for \prime
|
2020-02-17 13:25:15 +01:00 |
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1c680f819c
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
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64b78ec3bf
|
Add acetone exp missing file
|
2020-02-17 11:35:26 +01:00 |
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8065db3929
|
Add missing data for new files
|
2020-02-17 11:34:21 +01:00 |
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a9902def31
|
Add last table
|
2020-02-17 11:34:21 +01:00 |
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051f014a3c
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
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42d024d0e3
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
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e7847ae678
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
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718ac47690
|
Add triazine
|
2020-02-17 11:34:20 +01:00 |
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066eb34e1e
|
Add pyrimidine
|
2020-02-17 11:34:20 +01:00 |
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3d736c5352
|
Add pyridine
|
2020-02-17 11:34:20 +01:00 |
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2d6f7603d0
|
Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
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c0f03027ff
|
Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
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76ed53514e
|
Add pyrazine
|
2020-02-17 11:34:20 +01:00 |
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65eb9e5eda
|
Add benzene
|
2020-02-17 11:34:20 +01:00 |
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bb140e80c4
|
Add thiophene
|
2020-02-17 11:34:20 +01:00 |
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16b28c4abb
|
Add imidazole
|
2020-02-17 11:34:20 +01:00 |
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596494dfa2
|
Add cyclopentadiene
|
2020-02-17 11:34:20 +01:00 |
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24a315c95d
|
Add pyrrole
|
2020-02-17 11:34:20 +01:00 |
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1a7bbb4a0a
|
Add furan
|
2020-02-17 11:34:20 +01:00 |
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c6752cc399
|
Add thiopropynal
|
2020-02-17 11:34:20 +01:00 |
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3e9b1f2409
|
Add thioacetone
|
2020-02-17 11:34:20 +01:00 |
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3ace3f5b57
|
Add propynal
|
2020-02-17 11:34:20 +01:00 |
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0dd4192e5e
|
Add isobutene
|
2020-02-17 11:34:20 +01:00 |
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5fbeceb3b2
|
Add cyanoformaldehyde
|
2020-02-17 11:34:20 +01:00 |
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d3097ba650
|
Add acetone
|
2020-02-17 11:34:20 +01:00 |
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3a30dff715
|
Add glyoxal
|
2020-02-17 11:34:20 +01:00 |
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|
85db06c9eb
|
Add butadiene
|
2020-02-17 11:34:20 +01:00 |
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dc8b8aa11d
|
Add acrolein
|
2020-02-17 11:34:20 +01:00 |
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a879e34ad9
|
Add methylenecyclopropene
|
2020-02-17 11:34:20 +01:00 |
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88c248a9b1
|
Add cyclopropenethione
|
2020-02-17 11:34:20 +01:00 |
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|
0df188795f
|
Add cyclopropenone
|
2020-02-17 11:34:20 +01:00 |
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f72d203ad0
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
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|
5624a86b94
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
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|
84f8aa7797
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
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|
3392541191
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
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|
ea1a3306ee
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
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|
d1d3661d48
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
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|
|
84d4baa59b
|
Continue to fix experimental
|
2020-02-17 11:31:07 +01:00 |
|
|
|
85dac2e65e
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
|
|
fb4d176a99
|
Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
|
|
|
cd67226101
|
Fix experimental
|
2020-02-17 11:28:58 +01:00 |
|
|
|
b5fac54f04
|
Add TBE
|
2020-02-17 11:28:58 +01:00 |
|
|
|
024b89a49c
|
Add DOI
|
2020-02-17 11:28:58 +01:00 |
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|
720948ecab
|
Add triazine
|
2020-02-17 11:28:58 +01:00 |
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|
|
a28572d050
|
Pyrimidine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
c7aac0a186
|
Remove data.tex file
|
2020-02-17 11:28:58 +01:00 |
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|
|
96428182c3
|
Add pyridine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
4337428fe4
|
Add pyridazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
c61f6cd36c
|
Add tetrazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
24940ab48d
|
Add pyrazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
857221f092
|
Add benzene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
00ee3f188b
|
Add thiophene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
2270f28a7f
|
Add imidazole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
aba42a9751
|
Add cyclopentadiene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
3fb8361014
|
Add pyrrole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
7dee833add
|
Add furan
|
2020-02-17 11:28:58 +01:00 |
|
|
|
07c8e3a0ab
|
Add thiopropynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
11d2354d74
|
Add propynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
28ecf30f80
|
Add isobutene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
542e3de106
|
Add cyanoformaldehyde
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f7680ae56a
|
Add acetone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f014a97046
|
Add glyoxal
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c897c5e1ff
|
Butadiene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e47ac623d4
|
Add acrolein
|
2020-02-17 11:28:57 +01:00 |
|
|
|
3375225cdb
|
Add methylenecyclopropene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
69a4e66dd2
|
Add cyclopropenethione
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c1f44caa40
|
Add cyclopropenone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
057ae066f7
|
Add diacetylene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
b3e470bbd8
|
Fix aug
|
2020-02-17 11:28:57 +01:00 |
|
|
|
a21d98b0ea
|
Add data for cyanogen
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e86f954830
|
Add data for cyanoacetylene for QUEST#3
|
2020-02-17 11:28:57 +01:00 |
|
|
|
1a398bbb50
|
Delete file on bad branch
|
2020-02-17 10:51:58 +01:00 |
|
|
|
0aa6f80735
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
|
|
6d5c17b92b
|
Add water TBE/CBS
|
2020-02-17 10:09:55 +01:00 |
|
|
|
fe6cf76a69
|
Add streptocyanine-c1
|
2020-02-17 09:53:48 +01:00 |
|
|
|
92673ad0e0
|
Add emoji css class
|
2020-02-16 18:09:37 +01:00 |
|
|
|
d25239ba95
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
|
|
daa62495fa
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
|
|
cbb0a8e219
|
Add missing files of QUEST#1
|
2020-02-15 17:40:52 +01:00 |
|
|
|
42a9a35675
|
trigger("change") only at the end and if realy change to optimize performances
|
2020-02-15 11:24:24 +01:00 |
|
|
|
5fb1b4252c
|
Use JSYAML and apply changes
|
2020-02-15 11:19:36 +01:00 |
|
|
|
e7506344c4
|
Add yaml
|
2020-02-14 16:30:30 +01:00 |
|
|
|
e75a1de542
|
Delete usage of zpe folder
|
2020-02-10 16:29:19 +01:00 |
|
|
|
519b237d8d
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
|
|
9ee1565bde
|
Put creation of publication UI in createPubliUI
|
2020-02-08 14:48:40 +01:00 |
|
