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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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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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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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