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bb0aa13dbf
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Fix data for new methods
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2020-11-09 10:53:26 +01:00 |
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1f62b3f740
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Update and fix QUEST#5 data
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2020-11-04 15:42:53 +01:00 |
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d10b6d3b05
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Fix %T_1 missing on TBE for octatetraene
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2020-11-03 16:36:32 +01:00 |
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b535c5dca6
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Fix problem with xyz geometry with the line containing the number of atoms have right extra space are not readed correctly
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2020-11-02 15:19:10 +01:00 |
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6eb8717f55
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Save indexDB to window.indexDB automaticaly to avoid re-created it
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2020-11-01 16:57:16 +01:00 |
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de8648e5f1
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Add header option and better use of max-age
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2020-11-01 16:54:57 +01:00 |
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ed21b74fc8
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Use saved crossref data for publications
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2020-11-01 16:18:00 +01:00 |
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4c2c916b50
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Fix syntax error
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2020-10-28 10:35:32 +01:00 |
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315d6672d7
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Merge branch 'newDataOldQuest'
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2020-10-27 17:26:52 +01:00 |
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0bc6cd46b3
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Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
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2020-10-27 17:26:32 +01:00 |
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2c3a93ac29
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Add missing geometry metadata
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2020-10-27 17:26:26 +01:00 |
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9687a69941
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Fix alignment in pyrimidine.xyz
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2020-10-27 17:14:16 +01:00 |
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64ed732cae
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Merge branch 'master' into newDataOldQuest
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2020-10-27 17:08:45 +01:00 |
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e0a4d09cea
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Fix ,, in xyz
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2020-10-27 17:08:25 +01:00 |
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77c8ecf5b1
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Merge branch 'master' into newDataOldQuest
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2020-10-27 16:49:24 +01:00 |
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6f2e635e26
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Fix hexatriene geom
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2020-10-27 16:48:46 +01:00 |
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4ab3c1178b
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Merge branch 'master' into newDataOldQuest
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2020-10-27 15:15:50 +01:00 |
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e70e6c2bef
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Remove ADC data already provided by the ADC paper
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2020-10-27 15:15:36 +01:00 |
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221c4bf70e
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Add geometry and xyz for octatetraene
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2020-10-27 09:18:43 +01:00 |
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564fec1398
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Fix initial state for octatetraene
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2020-10-27 09:06:04 +01:00 |
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6647785d34
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Denis new data
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2020-10-24 17:29:27 +02:00 |
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f6b222dd98
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Fix non-d are Single
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2020-10-21 14:18:21 +02:00 |
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2aebccc215
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New \sigma \rightarrow \pi^\star fix
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2020-10-20 17:40:41 +02:00 |
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a32c93f39d
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Denis fix
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2020-10-19 18:52:09 +02:00 |
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eb51524b91
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Fix transition types
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2020-10-16 17:34:32 +02:00 |
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2885596bfa
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Merge branch 'master' into newDataOldQuest
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2020-10-13 17:31:09 +02:00 |
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6c1579cde0
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Fix spaces in \ce{HCP}
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2020-10-13 17:26:32 +02:00 |
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ef91c49929
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Merge branch 'master' into newDataOldQuest
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2020-10-13 11:26:52 +02:00 |
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ffa5bf89c3
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Improve assert readability
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2020-10-13 11:26:03 +02:00 |
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8db4922cde
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Fix Oscillator strength for QUEST#5 paper addon
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2020-10-12 17:22:27 +02:00 |
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48078b6637
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Merge branch 'master' into newDataOldQuest
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2020-10-12 16:51:52 +02:00 |
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0ff21cc962
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Fix EnumUltils.GetFlags
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2020-10-12 16:49:35 +02:00 |
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d6e25687a5
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Fix excitationTypes enum shift
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2020-10-12 16:45:26 +02:00 |
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28cf428d01
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Merge branch 'master' into newDataOldQuest
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2020-10-12 10:36:36 +02:00 |
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efb2f8dbe3
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Fix \Sigma^+
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2020-10-12 10:31:22 +02:00 |
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83f8d98616
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Merge branch 'master' into newDataOldQuest
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2020-10-12 09:53:35 +02:00 |
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7f5a84e19d
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Fix sampleplot parameters not coresponding to the legend
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2020-10-09 11:08:15 +02:00 |
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a973526f20
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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fd09643704
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Add missing set parameter
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2020-10-06 13:12:18 +02:00 |
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39b4f085a7
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Fix difluorodiazieine
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2020-10-06 13:11:19 +02:00 |
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286787c2df
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Update index
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2020-10-06 09:41:07 +02:00 |
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b7d56c2df1
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Add new data from XLS file
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2020-10-05 17:30:21 +02:00 |
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f0905e68ad
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Update sample plot
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2020-10-02 10:05:12 +02:00 |
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423db2ff9c
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Fix typo in sample plot filename
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2020-10-02 10:03:43 +02:00 |
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7bf1d262e8
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Fix carbon monoxide
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2020-10-02 09:58:01 +02:00 |
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8fbbd8f5ee
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Add favicon
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2020-10-01 15:50:29 +02:00 |
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5aa52dfb9f
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Fix typo for symmetry
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2020-09-30 14:18:34 +02:00 |
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8c1b5b541c
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Fix multiplicity is int
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2020-09-30 14:09:44 +02:00 |
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a10607bc54
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Fix thioacetone.xyz
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2020-09-29 15:41:50 +02:00 |
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cf6a49913e
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Fix Hydrogen_Chloride
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2020-09-29 15:39:42 +02:00 |
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5ed2e8f8d6
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Add geometry for diazirine
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2020-09-29 14:05:05 +02:00 |
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88f3c59c97
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Fix tetrazine geometry
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2020-09-29 12:54:51 +02:00 |
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3088f44e9e
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Add count Array extension
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2020-09-29 11:29:40 +02:00 |
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7bfa5b6f03
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Merge branch 'readXYZ'
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2020-09-28 16:25:31 +02:00 |
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2e01ca99d2
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Fix molecules metadata
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2020-09-28 16:13:00 +02:00 |
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85ab5b9968
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Change geometries handling
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2020-09-28 15:40:11 +02:00 |
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a65fe57d35
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Merge branch 'master' into readXYZ
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2020-09-28 10:36:31 +02:00 |
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9d046e1f01
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Fix hydrogen_sulfide.xyz missing
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2020-09-28 10:36:11 +02:00 |
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b717bd302b
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Merge branch 'master' into readXYZ
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2020-09-28 09:33:37 +02:00 |
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32b518c8f4
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Add mhchemCE utility
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2020-09-28 09:31:11 +02:00 |
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21ff5e0129
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Update index for symmetry in geometry parser
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2020-09-27 17:11:10 +02:00 |
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503c18fd32
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Merge branch 'master' into readXYZ
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2020-09-27 17:08:51 +02:00 |
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d77fb78cc9
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Add molecule parameter to each XYZ
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2020-09-27 17:08:30 +02:00 |
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f45f0f0436
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Fix BeF filename case
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2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
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2020-09-27 13:44:01 +02:00 |
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5008110f99
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Use ChemDoodle to read geometries
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2020-09-24 18:39:10 +02:00 |
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54d883e64b
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Fix findAllIndexes
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2020-09-24 18:38:45 +02:00 |
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1119c6c9e5
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Add findAllIndexes Array extension
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2020-09-24 16:56:51 +02:00 |
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414b0a3b16
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Add ChemDoodleWeb
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2020-09-24 16:55:51 +02:00 |
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6ad145ba0e
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Remove unnescesary function name for ArrayExtensions
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2020-09-24 16:53:11 +02:00 |
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58d55cefe6
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Move QUEST#5 structures to the right place
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2020-09-24 16:05:47 +02:00 |
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a15ed69954
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Add QUEST#3 ADC(2.5) data
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2020-09-23 18:42:28 +02:00 |
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fb63d930b9
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Add fluorescence data for ADC(2.5) QUEST#1
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2020-09-23 18:39:26 +02:00 |
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27bdd91696
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Fix ADC(2.5) for QUEST#1,1
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2020-09-23 15:52:12 +02:00 |
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99cb672fd1
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Fix missing comma
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2020-09-22 15:06:43 +02:00 |
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3c2d873458
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Replace must by should in unsafe assetion
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2020-09-22 15:04:33 +02:00 |
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ef01cced39
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Add ex.initial != ex.final assertion in debug mode
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2020-09-22 15:03:37 +02:00 |
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076d9b17e6
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Fix nitroxyl \pi \rightarrow 3p
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2020-09-22 14:56:38 +02:00 |
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afb6d54e96
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fix unwanted parenthesis
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2020-09-22 14:51:38 +02:00 |
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e629f62519
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Fix acrolein n->3s
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2020-09-22 14:40:53 +02:00 |
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460b6083ba
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Fix nitrosomethane 3s/3p
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2020-09-22 14:35:02 +02:00 |
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8d34a79dd1
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Fix 1 ^1A^\prime 1 ^1A^\prime
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2020-09-22 14:30:51 +02:00 |
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867733f945
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Fix nitrosomethane
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2020-09-22 14:21:57 +02:00 |
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933423c9e2
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Fix formamide FCI
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2020-09-22 14:21:35 +02:00 |
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37cf2f9d2f
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Fix dinitrogen TBE
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2020-09-22 14:21:18 +02:00 |
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2e2404747d
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Fix CopyExcitationsTypeFrom assertion
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2020-09-22 13:53:53 +02:00 |
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07a389de77
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Oscilator forces becomes Oscilator strenght
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2020-09-22 10:05:05 +02:00 |
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1fe9de068b
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Some index fixes in data excitations
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2020-09-21 17:03:58 +02:00 |
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5d4039ea3b
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Use an extension method to fix Array.find don't support async callback
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2020-09-21 17:03:10 +02:00 |
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a84c5884ec
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rm Benzene CASPT2 lit.
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2020-09-21 11:13:06 +02:00 |
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8e109f6000
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Fix TBE water
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2020-09-21 11:00:57 +02:00 |
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882c05b0e4
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Fix cyclopropenethione
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2020-09-21 10:07:22 +02:00 |
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dbd8facf06
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Change sets handling
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2020-09-20 17:54:16 +02:00 |
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537d627fbf
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Add ADC(2.5) for QUEST#3 addon
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2020-09-15 15:27:25 +02:00 |
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736221223c
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Add code for QUEST#3 ADC addon
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2020-09-15 15:22:02 +02:00 |
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69cd916909
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Merge branch 'master' into ADC
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2020-09-15 15:21:15 +02:00 |
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dfb6a2a14a
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Add code for QUEST#3 ADC
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2020-09-15 15:21:02 +02:00 |
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e08001afb8
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Merge branch 'master' into ADC
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2020-09-15 13:02:07 +02:00 |
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c12a798cbc
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Fix upercase cc in basis
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2020-09-15 13:01:50 +02:00 |
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c6e6f308d0
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Put geom in QUEST#3 ADC
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2020-09-15 10:31:34 +02:00 |
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