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7196d37f72
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Merge branch 'master' into QUEST4
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2020-04-30 18:22:18 +02:00 |
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061d91f803
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Use <abbr/> for acronyms in statistics header
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2020-04-30 18:21:38 +02:00 |
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73050812cd
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Change statistics header names
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2020-04-30 18:17:56 +02:00 |
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93e3d58d87
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Change statistics header names
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2020-04-30 16:19:00 +02:00 |
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1be87533ba
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Use json.dumps instead of str().lower to write boolean
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2020-04-30 16:06:46 +02:00 |
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8470d2e3c1
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Merge branch 'QUEST4' into QUEST4-bad-DOI
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2020-04-30 15:40:16 +02:00 |
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1ff225e859
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Add examples from QUEST#4
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2020-04-30 15:38:30 +02:00 |
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cebc653fe4
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Merge branch 'master' into QUEST4
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2020-04-30 15:34:25 +02:00 |
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79e1d008c0
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Move examples files to a new folder
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2020-04-30 15:31:54 +02:00 |
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3864ab2776
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Add QUEST#4 data files
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2020-04-30 15:20:39 +02:00 |
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d8e4c209b3
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Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available
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2020-04-30 15:19:56 +02:00 |
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31163a427e
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Use plain text for \ce in select
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2020-04-29 15:44:45 +02:00 |
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75c849cf98
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Downgrade to MathJax 2.7 to fix the \ce problem and add MathJaxPolyfill.js to add the typesetPromise() function that is missing in the V2 API
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2020-04-29 10:15:09 +02:00 |
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b2890c266e
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Add support for \ce latex command
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2020-04-27 16:50:17 +02:00 |
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440787408b
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Fix datafileBuilder for QUEST#4
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2020-04-24 10:14:19 +02:00 |
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ee03482de2
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Merge branch 'master' into QUEST4
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2020-04-24 09:33:49 +02:00 |
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d0bcfcc203
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Revert "Add mathjax-config"
This reverts commit 736316e2e1.
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2020-04-24 09:33:12 +02:00 |
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87a01a6c9c
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Merge branch 'master' into QUEST4
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2020-04-23 17:18:47 +02:00 |
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736316e2e1
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Add mathjax-config
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2020-04-23 17:18:15 +02:00 |
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ac95dbb6e8
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Add MathJaxUtils class
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2020-04-23 17:12:33 +02:00 |
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05b7799d2e
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Merge branch 'master' into QUEST4
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2020-04-23 13:08:18 +02:00 |
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332469c2f4
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Fix desctex missing
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2020-04-23 13:07:32 +02:00 |
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4f7d89201f
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Add support of the EXOTICCOLUMN format in datafileBuilder
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2020-04-22 17:08:45 +02:00 |
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617e50dc03
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Remove kwargs to use explicit optional arguments
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2020-04-22 16:50:04 +02:00 |
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8224f76d4e
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Fix indentation
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2020-04-14 15:59:05 +02:00 |
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dcb59f7bfa
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Merge branch 'QUEST2'
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2020-04-14 15:57:58 +02:00 |
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e77db8244f
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Fix indentation
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2020-04-14 10:04:41 +02:00 |
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568a39a6bd
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Merge branch 'master' into QUEST2
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2020-04-13 15:25:31 +02:00 |
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cc83db5c97
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Update the description
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2020-04-13 15:24:41 +02:00 |
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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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