|
|
73050812cd
|
Change statistics header names
|
2020-04-30 18:17:56 +02:00 |
|
|
|
93e3d58d87
|
Change statistics header names
|
2020-04-30 16:19:00 +02:00 |
|
|
|
1be87533ba
|
Use json.dumps instead of str().lower to write boolean
|
2020-04-30 16:06:46 +02:00 |
|
|
|
8470d2e3c1
|
Merge branch 'QUEST4' into QUEST4-bad-DOI
|
2020-04-30 15:40:16 +02:00 |
|
|
|
1ff225e859
|
Add examples from QUEST#4
|
2020-04-30 15:38:30 +02:00 |
|
|
|
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 |
|
