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Commit Graph

898 Commits

Author SHA1 Message Date
cebc653fe4 Merge branch 'master' into QUEST4 2020-04-30 15:34:25 +02:00
79e1d008c0 Move examples files to a new folder 2020-04-30 15:31:54 +02:00
3864ab2776 Add QUEST#4 data files 2020-04-30 15:20:39 +02:00
d8e4c209b3 Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available 2020-04-30 15:19:56 +02:00
31163a427e Use plain text for \ce in select 2020-04-29 15:44:45 +02:00
75c849cf98 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 2020-04-29 10:15:09 +02:00
b2890c266e Add support for \ce latex command 2020-04-27 16:50:17 +02:00
440787408b Fix datafileBuilder for QUEST#4 2020-04-24 10:14:19 +02:00
ee03482de2 Merge branch 'master' into QUEST4 2020-04-24 09:33:49 +02:00
d0bcfcc203 Revert "Add mathjax-config"
This reverts commit 736316e2e1.
2020-04-24 09:33:12 +02:00
87a01a6c9c Merge branch 'master' into QUEST4 2020-04-23 17:18:47 +02:00
736316e2e1 Add mathjax-config 2020-04-23 17:18:15 +02:00
ac95dbb6e8 Add MathJaxUtils class 2020-04-23 17:12:33 +02:00
05b7799d2e Merge branch 'master' into QUEST4 2020-04-23 13:08:18 +02:00
332469c2f4 Fix desctex missing 2020-04-23 13:07:32 +02:00
4f7d89201f Add support of the EXOTICCOLUMN format in datafileBuilder 2020-04-22 17:08:45 +02:00
617e50dc03 Remove kwargs to use explicit optional arguments 2020-04-22 16:50:04 +02:00
8224f76d4e Fix indentation 2020-04-14 15:59:05 +02:00
dcb59f7bfa Merge branch 'QUEST2' 2020-04-14 15:57:58 +02:00
e77db8244f Fix indentation 2020-04-14 10:04:41 +02:00
568a39a6bd Merge branch 'master' into QUEST2 2020-04-13 15:25:31 +02:00
cc83db5c97 Update the description 2020-04-13 15:24:41 +02:00
fd81ff3c21 Add combine basis sets option for statistics 2020-04-13 14:53:49 +02:00
b28a783e5d Fix generated files for QUEST#2 2020-04-09 15:08:49 +02:00
4a1ff51f70 Fix python for DOUBLECOLUMN format 2020-04-09 15:06:56 +02:00
3a382c11b0 Merge branch 'master' into QUEST2 2020-04-09 13:01:46 +02:00
29df32215f Add excitation count in statistics 2020-04-09 13:01:22 +02:00
faef08c79f Remove unnescesary files 2020-04-08 15:30:13 +02:00
3d900e9fb3 Merge branch 'master' into QUEST2 2020-04-08 11:35:11 +02:00
e2485a833f Add %T1 filterParams 2020-04-08 11:34:52 +02:00
c8383c7b81 transform filterParams array to object to simplify code 2020-04-03 16:16:08 +02:00
d50b3b5eca Add the best %T1 to TBE 2020-04-02 17:13:15 +02:00
81ff09e221 Add double TBE example to documentation 2020-04-01 13:03:59 +02:00
29f4936345 Fix symmetry for the second excitation of TBE CBS of benzene 2020-03-31 14:31:19 +02:00
c742aa9b4f Get type from CASPT2 if set is QUEST2 2020-03-31 14:28:45 +02:00
0dc9adaa76 Merge branch 'master' into QUEST2 2020-03-31 14:26:09 +02:00
a5886352fe Fix bug when excitation type is empty 2020-03-31 14:24:01 +02:00
cbe41a3cbd Merge branch 'master' into QUEST2 2020-03-30 16:37:34 +02:00
53abf1f278 Remove isCorrectedTBE function 2020-03-30 16:36:42 +02:00
6d117915f5 Remove T1>50 assetion for QUEST#2 2020-03-30 15:49:44 +02:00
cb70bcdc6b Add TBE 2020-03-28 16:13:00 +01:00
451ddc0121 Add DOUBLETBE format 2020-03-28 16:07:53 +01:00
5db9a8d640 Use "double" prefix to prevent same file names for datafiles 2020-03-28 13:23:46 +01:00
f1f51a7c62 Add prefix support 2020-03-28 13:21:47 +01:00
dafaf023f7 Merge branch 'master' into QUEST2 2020-03-28 13:02:16 +01:00
5226082616 Simplify fileName building 2020-03-28 13:00:17 +01:00
6d5bbc47d4 Add tex example for QUEST#2 2020-03-27 14:45:11 +01:00
14ed96134d Fix symmetry alignment for QUEST#2 2020-03-27 14:44:57 +01:00
1fe9da3287 Merge branch 'master' into QUEST2 2020-03-27 14:35:50 +01:00
caf0ef124f Fix first symmetry alignment 2020-03-27 14:35:01 +01:00