|
|
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 |
|
|
|
789adff686
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
|
|
a4c146ba1d
|
Delete unnecessary files
|
2020-03-27 14:11:15 +01:00 |
|
|
|
d2da9e987b
|
Fix carbon dimer symmetry
|
2020-03-27 11:46:56 +01:00 |
|
|
|
d511dd4e29
|
Merge branch 'master' into QUEST2
|
2020-03-26 17:58:45 +01:00 |
|
|
|
76d4582c83
|
Fix doublon assertion
|
2020-03-26 17:58:27 +01:00 |
|
|
|
f1f980be31
|
Merge branch 'master' into QUEST2
|
2020-03-26 17:54:07 +01:00 |
|
|
|
79b66f33cd
|
Fix doublon assertion
|
2020-03-26 17:53:42 +01:00 |
|
|
|
33cd88d8bb
|
Merge branch 'master' into QUEST2
|
2020-03-26 17:45:14 +01:00 |
|
|
|
52f536a654
|
Fix RequestHeader
|
2020-03-26 17:44:44 +01:00 |
|
|
|
9a0809606f
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
|
|
782677f88b
|
Fix DOUBLECOLUMN format
|
2020-03-26 16:29:30 +01:00 |
|
|
|
7fb707ec85
|
Add optionals arguments to getSubtableIndex
|
2020-03-21 16:31:50 +01:00 |
|
|
|
3402445caa
|
Starting to fix python code for QUEST#2
|
2020-03-21 16:13:31 +01:00 |
|
