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36eec9e7b2
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FIx code for other publications
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2020-03-18 15:34:16 +01:00 |
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ac60bbb978
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Merge branch 'publis.yaml' into TBE
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2020-03-18 14:54:37 +01:00 |
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b6d180c933
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Delete old file format
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2020-03-18 14:27:47 +01:00 |
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7d8528ac49
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Fix typo
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2020-03-18 13:38:49 +01:00 |
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cc9e167726
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Fix formaldehyde STEOM bad method
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2020-03-17 19:00:44 +01:00 |
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622a7dae6a
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Fix T1 and oscilatorForces inversion
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2020-03-17 14:00:31 +01:00 |
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97f25af23d
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Add unsafe assertion
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2020-03-17 13:48:42 +01:00 |
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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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b726587820
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Don't use array for the value of sdatdic
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2020-03-14 17:46:12 +01:00 |
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df21468622
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Add assertions
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2020-03-14 17:29:47 +01:00 |
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91781b1c1d
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Fix number for nitrosomethane CC3 6-31+G(d)
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2020-03-11 10:52:16 +01:00 |
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14446864b5
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Fix unsafe
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2020-03-11 10:34:19 +01:00 |
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fc44b1e391
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Fix QUEST#1
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2020-03-10 19:34:50 +01:00 |
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2b7feb4b26
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Support $\sim$
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2020-03-10 18:36:05 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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0b121ee99c
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Fix examples
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2020-03-10 14:21:21 +01:00 |
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4d4bf40b0b
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Create the metarecover tool
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2020-03-10 12:59:49 +01:00 |
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b9822026c4
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Fix streptocyanine-Ci in example
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2020-03-09 14:50:50 +01:00 |
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828fa5cf6c
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Add description class and simplify lables
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2020-03-08 16:17:04 +01:00 |
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35d0d2aefc
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Merge branch 'master' into TBE
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2020-03-07 13:51:33 +01:00 |
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da992f7edc
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Change website name
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2020-03-07 13:50:16 +01:00 |
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5b6998c0d0
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Fix space
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2020-02-29 15:33:09 +01:00 |
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e10ade912a
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fix file name for streptocyanine-C1
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2020-02-28 16:04:44 +01:00 |
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0d2cf406e1
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Fix doublon
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2020-02-27 15:14:42 +01:00 |
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2f3fd46f46
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Fix carbon monxide data
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2020-02-27 13:11:58 +01:00 |
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12bbe7df75
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Fix carbon monoxide
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2020-02-27 13:01:01 +01:00 |
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e5c5f120e0
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Fix doublon
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2020-02-27 12:43:18 +01:00 |
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85d48a336e
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Fix infinity doublon
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2020-02-27 12:11:00 +01:00 |
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559c8d5eb7
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Fix bug in nitrosomethane
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2020-02-27 10:28:08 +01:00 |
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a986d9ae72
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Fix some files
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2020-02-27 10:23:37 +01:00 |
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75458eca9a
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Fix some things in the dafafileBuilder.md documentation file
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2020-02-27 10:03:17 +01:00 |
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ad2238c664
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Fix streptocyanine-C1
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2020-02-26 16:23:59 +01:00 |
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93a2cffc5a
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Complete datafileBuilder.md docmentation file
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2020-02-25 15:38:26 +01:00 |
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f85e7d75c8
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Delete ZPE and twoStateDataFile
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2020-02-25 14:00:18 +01:00 |
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59fe15b56f
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Add documentation for datafileBuilder.md
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2020-02-24 15:03:59 +01:00 |
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8142ecc324
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Delete code dependency
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2020-02-24 11:07:19 +01:00 |
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3fd21f139a
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use rowgroup instead of group for excitation
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2020-02-20 15:46:22 +01:00 |
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0714161047
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Improve statistics table
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2020-02-20 14:57:04 +01:00 |
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c5208d13b5
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Better stat table
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2020-02-20 13:48:49 +01:00 |
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da0c2e2a5c
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use \n as method/basis separator in header
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2020-02-20 11:55:22 +01:00 |
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e66c042d2a
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Optional separator between method and basis in toString() method
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2020-02-20 11:54:50 +01:00 |
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433396a2b8
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Better head handling
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2020-02-20 11:45:04 +01:00 |
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d91cbf81f1
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Fix space missing
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2020-02-20 11:05:56 +01:00 |
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50c814b612
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Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
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acce4d8b1d
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Use ⌘ logo instead of CMD
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2020-02-20 09:59:26 +01:00 |
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aaee32b695
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Use rowspan for molecule
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2020-02-19 18:01:18 +01:00 |
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c9bea63f51
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Replace formaldehyde
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2020-02-19 17:14:27 +01:00 |
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65519a92b9
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Add example from FCI-SI
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2020-02-19 17:13:04 +01:00 |
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c657307b2a
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Add debug flag instead of DEBUG variable
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2020-02-19 11:47:58 +01:00 |
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cff3119df5
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Fix bug in data.py
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2020-02-17 15:18:08 +01:00 |
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