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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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e0a4d09cea
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Fix ,, in xyz
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2020-10-27 17:08:25 +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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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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466a4eb945
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Add spi (\sigma -> \pi^\star) support for xls format
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2020-10-19 18:53:39 +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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ffa5bf89c3
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Improve assert readability
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2020-10-13 11:26:03 +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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efb2f8dbe3
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Fix \Sigma^+
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2020-10-12 10:31:22 +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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2d9492471f
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Fix basis sort
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2020-10-09 10:32:02 +02:00 |
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13ea1361c2
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self.Command is now uppercase
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2020-10-08 18:41:13 +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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5a162ed07f
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Beter abstract class definition for formatHandlerBase
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2020-10-06 13:59:06 +02:00 |
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d685bee542
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Fix fluorescence support for fromXLSToLaTeX format
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2020-10-04 17:14:41 +02:00 |
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6871e0f2e5
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Deleting the commented code
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2020-10-04 16:25:10 +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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3c0eb7f519
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Fix initialization of size range
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2020-09-29 15:25:14 +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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bcaeb86566
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Fix typo
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2020-09-29 13:04:55 +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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1fb7172f42
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Reload size selector when needed
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2020-09-29 12:13:00 +02:00 |
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2a1c9520ee
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Fix processingIndicator missing
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2020-09-29 11:47:22 +02:00 |
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4131a34a1c
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reloadGeoms before reloadCustomFiles
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2020-09-29 11:45:05 +02:00 |
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7273c3f392
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Add filters for molecule size (defined by the number of non-H atoms)
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2020-09-29 11:31:48 +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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da4cb6e610
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Load all: molecules at start
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2020-09-28 15:41:23 +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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