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JoshuaSBrown
/
QC_Tools
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
MIT License
28
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14
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ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
#66
Sumona23rs
opened
6 months ago
0
job terminating with the following error
#65
Sumona23rs
closed
6 months ago
1
Error while running cal_J for charge transfer calculation ('std::invalid_argument')
#64
mridula382
opened
10 months ago
0
Transfer integral calculations on covalently bonded dimers
#63
Pallus19
opened
10 months ago
0
[Snyk] Security upgrade ubuntu from bionic to 18.04
#62
snyk-bot
opened
1 year ago
1
ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
#61
weiyu1234567
opened
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#60
lgtm-com[bot]
opened
1 year ago
0
Electonic coupling of two nonadjacent molecules in a triad
#59
HoseaWu2022
opened
2 years ago
0
Python
#58
gharib85
opened
2 years ago
0
[Snyk] Security upgrade centos from 7 to centos8
#57
snyk-bot
opened
2 years ago
1
Create sonarcloud.yml
#56
JoshuaSBrown
closed
2 years ago
1
[Snyk] Security upgrade ubuntu from bionic to 20.04
#55
snyk-bot
opened
2 years ago
0
Support for other QC packages
#54
JoshuaSBrown
opened
3 years ago
0
WIP Refactor Version 2.0
#53
JoshuaSBrown
opened
4 years ago
1
Support for ORCA
#52
prvn-pa
opened
4 years ago
1
Fix script
#51
JoshuaSBrown
closed
4 years ago
1
Difficulty in interpreting the output result
#50
khatiaxomiya
closed
4 years ago
8
Fix problem with no spaces when reading in energies from gaussian log…
#49
JoshuaSBrown
closed
5 years ago
1
ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows
#48
khatiaxomiya
closed
5 years ago
3
Add eigen dependency
#47
JoshuaSBrown
opened
5 years ago
3
Development
#46
JoshuaSBrown
closed
5 years ago
1
Release script clean
#45
JoshuaSBrown
closed
5 years ago
1
Development
#44
JoshuaSBrown
closed
5 years ago
1
Small fixes
#43
JoshuaSBrown
closed
5 years ago
1
Add release and testing on mutiple distros
#42
JoshuaSBrown
closed
5 years ago
1
Move to codacy a grade
#41
JoshuaSBrown
closed
5 years ago
0
Development
#40
JoshuaSBrown
closed
5 years ago
1
Move to codacy A grade
#39
JoshuaSBrown
closed
5 years ago
0
Fix Failed to list files: googleapi: Error 403: Rate Limit Exceeded, rateLimitExceeded
#38
JoshuaSBrown
closed
5 years ago
1
Fix build release
#37
JoshuaSBrown
closed
5 years ago
0
Reformat Readme
#36
JoshuaSBrown
closed
5 years ago
0
Add a Codacy badge to README.md
#35
codacy-badger
closed
5 years ago
0
Fix 1.7 release
#34
JoshuaSBrown
closed
5 years ago
0
Changed comment automatically output the version for each run anyway …
#33
JoshuaSBrown
closed
5 years ago
0
Update release
#32
JoshuaSBrown
closed
5 years ago
0
Added updated string support
#31
JoshuaSBrown
closed
5 years ago
0
Remove need for git-lfs
#30
JoshuaSBrown
closed
5 years ago
0
Add support for running on windows CLI
#29
NKUCodingCat
closed
5 years ago
1
Cleaned up wording of error messages to make them more clear
#28
JoshuaSBrown
closed
5 years ago
0
Logfile bug
#27
JoshuaSBrown
closed
5 years ago
0
'Out_of_range' error happened and can be stably reproduced
#26
NKUCodingCat
closed
5 years ago
40
Fix unused error
#25
JoshuaSBrown
closed
5 years ago
1
QC_Tools compliation error
#24
pradeepvaradwaj
closed
5 years ago
2
terminate called after throwing an instance of 'std::invalid_argument' what(): stod
#23
khatiaxomiya
opened
5 years ago
10
terminate called after throwing an instance of 'std::out_of_range'
#22
ghost
opened
5 years ago
2
Fixed error with unrecognized pow function in fedora by using the cor…
#21
JoshuaSBrown
closed
6 years ago
0
Implement docker functionality for testing different OSs
#20
JoshuaSBrown
opened
6 years ago
0
Added first travis file
#19
JoshuaSBrown
closed
6 years ago
0
Added first travis file
#18
JoshuaSBrown
closed
6 years ago
0
Fix orthonoramalization
#17
JoshuaSBrown
closed
6 years ago
0
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