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fd81ff3c21
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Add combine basis sets option for statistics
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2020-04-13 14:53:49 +02:00 |
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b28a783e5d
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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4a1ff51f70
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Fix python for DOUBLECOLUMN format
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2020-04-09 15:06:56 +02:00 |
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3a382c11b0
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Merge branch 'master' into QUEST2
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2020-04-09 13:01:46 +02:00 |
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29df32215f
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Add excitation count in statistics
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2020-04-09 13:01:22 +02:00 |
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faef08c79f
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Remove unnescesary files
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2020-04-08 15:30:13 +02:00 |
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3d900e9fb3
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Merge branch 'master' into QUEST2
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2020-04-08 11:35:11 +02:00 |
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e2485a833f
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Add %T1 filterParams
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2020-04-08 11:34:52 +02:00 |
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c8383c7b81
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transform filterParams array to object to simplify code
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2020-04-03 16:16:08 +02:00 |
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d50b3b5eca
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Add the best %T1 to TBE
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2020-04-02 17:13:15 +02:00 |
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81ff09e221
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Add double TBE example to documentation
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2020-04-01 13:03:59 +02:00 |
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29f4936345
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Fix symmetry for the second excitation of TBE CBS of benzene
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2020-03-31 14:31:19 +02:00 |
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c742aa9b4f
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Get type from CASPT2 if set is QUEST2
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2020-03-31 14:28:45 +02:00 |
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0dc9adaa76
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Merge branch 'master' into QUEST2
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2020-03-31 14:26:09 +02:00 |
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a5886352fe
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Fix bug when excitation type is empty
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2020-03-31 14:24:01 +02:00 |
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cbe41a3cbd
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Merge branch 'master' into QUEST2
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2020-03-30 16:37:34 +02:00 |
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53abf1f278
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Remove isCorrectedTBE function
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2020-03-30 16:36:42 +02:00 |
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6d117915f5
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Remove T1>50 assetion for QUEST#2
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2020-03-30 15:49:44 +02:00 |
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cb70bcdc6b
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Add TBE
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2020-03-28 16:13:00 +01:00 |
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451ddc0121
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Add DOUBLETBE format
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2020-03-28 16:07:53 +01:00 |
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5db9a8d640
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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f1f51a7c62
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Add prefix support
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2020-03-28 13:21:47 +01:00 |
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dafaf023f7
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Merge branch 'master' into QUEST2
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2020-03-28 13:02:16 +01:00 |
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5226082616
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Simplify fileName building
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2020-03-28 13:00:17 +01:00 |
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6d5bbc47d4
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Add tex example for QUEST#2
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2020-03-27 14:45:11 +01:00 |
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14ed96134d
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Fix symmetry alignment for QUEST#2
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2020-03-27 14:44:57 +01:00 |
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1fe9da3287
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Merge branch 'master' into QUEST2
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2020-03-27 14:35:50 +01:00 |
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caf0ef124f
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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789adff686
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Fix carbon_dimer symmetry
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2020-03-27 14:13:27 +01:00 |
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a4c146ba1d
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Delete unnecessary files
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2020-03-27 14:11:15 +01:00 |
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d2da9e987b
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Fix carbon dimer symmetry
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2020-03-27 11:46:56 +01:00 |
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d511dd4e29
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Merge branch 'master' into QUEST2
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2020-03-26 17:58:45 +01:00 |
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76d4582c83
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Fix doublon assertion
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2020-03-26 17:58:27 +01:00 |
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f1f980be31
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Merge branch 'master' into QUEST2
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2020-03-26 17:54:07 +01:00 |
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79b66f33cd
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Fix doublon assertion
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2020-03-26 17:53:42 +01:00 |
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33cd88d8bb
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Merge branch 'master' into QUEST2
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2020-03-26 17:45:14 +01:00 |
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52f536a654
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Fix RequestHeader
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2020-03-26 17:44:44 +01:00 |
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9a0809606f
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Add data from table 1
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2020-03-26 16:30:20 +01:00 |
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782677f88b
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Fix DOUBLECOLUMN format
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2020-03-26 16:29:30 +01:00 |
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7fb707ec85
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Add optionals arguments to getSubtableIndex
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2020-03-21 16:31:50 +01:00 |
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3402445caa
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Starting to fix python code for QUEST#2
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2020-03-21 16:13:31 +01:00 |
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b8e8b52383
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Merge branch 'master' into QUEST2
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2020-03-20 13:38:29 +01:00 |
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b171001b38
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Remove cache for text files
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2020-03-20 11:10:56 +01:00 |
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b9919ef184
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Change excitationTypes names
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2020-03-20 11:09:48 +01:00 |
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110d8e9819
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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24079012e8
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Delete active space data
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2020-03-20 10:28:33 +01:00 |
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c771568bb5
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 18:07:02 +01:00 |
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9bce112b27
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Better design for publication page
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2020-03-19 18:06:29 +01:00 |
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c78ec858fb
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 16:27:17 +01:00 |
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9d3c413239
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Fix double are unsafe
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2020-03-19 16:26:51 +01:00 |
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