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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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4033f559fc
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Try support quest#2 format
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2020-02-24 09:46:19 +01:00 |
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b2834312f7
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Try support quest#2 format
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2020-02-23 18:29:05 +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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5fd4ad54c5
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Use LaTeX standard for \prime
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2020-02-17 13:25:15 +01:00 |
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1c680f819c
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Fix state number
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2020-02-17 12:42:25 +01:00 |
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64b78ec3bf
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Add acetone exp missing file
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2020-02-17 11:35:26 +01:00 |
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8065db3929
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Add missing data for new files
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2020-02-17 11:34:21 +01:00 |
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a9902def31
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Add last table
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2020-02-17 11:34:21 +01:00 |
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051f014a3c
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Add diacetylene
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2020-02-17 11:34:20 +01:00 |
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42d024d0e3
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Add cyanogen
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2020-02-17 11:34:20 +01:00 |
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deb8a815ed
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Bug fix
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2020-02-17 11:34:20 +01:00 |
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9f3ab20578
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Add error message
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2020-02-17 11:34:20 +01:00 |
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e7847ae678
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Add cyanoacetylene
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2020-02-17 11:34:20 +01:00 |
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718ac47690
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Add triazine
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2020-02-17 11:34:20 +01:00 |
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066eb34e1e
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Add pyrimidine
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2020-02-17 11:34:20 +01:00 |
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3d736c5352
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Add pyridine
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2020-02-17 11:34:20 +01:00 |
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2d6f7603d0
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Add pyridazine
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2020-02-17 11:34:20 +01:00 |
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c0f03027ff
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Add tertrazine
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2020-02-17 11:34:20 +01:00 |
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76ed53514e
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Add pyrazine
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2020-02-17 11:34:20 +01:00 |
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65eb9e5eda
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Add benzene
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2020-02-17 11:34:20 +01:00 |
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bb140e80c4
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Add thiophene
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2020-02-17 11:34:20 +01:00 |
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16b28c4abb
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Add imidazole
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2020-02-17 11:34:20 +01:00 |
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596494dfa2
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Add cyclopentadiene
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2020-02-17 11:34:20 +01:00 |
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24a315c95d
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Add pyrrole
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2020-02-17 11:34:20 +01:00 |
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1a7bbb4a0a
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Add furan
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2020-02-17 11:34:20 +01:00 |
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c6752cc399
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Add thiopropynal
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2020-02-17 11:34:20 +01:00 |
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3e9b1f2409
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Add thioacetone
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2020-02-17 11:34:20 +01:00 |
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3ace3f5b57
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Add propynal
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2020-02-17 11:34:20 +01:00 |
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0dd4192e5e
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Add isobutene
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2020-02-17 11:34:20 +01:00 |
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5fbeceb3b2
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Add cyanoformaldehyde
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2020-02-17 11:34:20 +01:00 |
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d3097ba650
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Add acetone
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2020-02-17 11:34:20 +01:00 |
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3a30dff715
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Add glyoxal
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2020-02-17 11:34:20 +01:00 |
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85db06c9eb
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Add butadiene
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2020-02-17 11:34:20 +01:00 |
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dc8b8aa11d
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Add acrolein
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2020-02-17 11:34:20 +01:00 |
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