JoshuaSBrown QC_Tools issues

JoshuaSBrown / QC_Tools

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

MIT License

28 stars 14 forks source link

issues

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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