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Pull requests: qcxms/QCxMS

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Pull requests list

Fixed Temprun; Changed simMD steps for MFP MD
#38 by JayTheDog was merged Sep 24, 2021 Loading…
Merge Version 5.1.1
#12 by JayTheDog was merged Aug 9, 2021 Loading…
Allow finding tblite as dependency
#16 by awvwgk was merged Aug 25, 2021 Loading…
1
Minor updates
#17 by JayTheDog was merged Aug 26, 2021 Loading…
Tblite, main, cid rewrite
#21 by JayTheDog was closed Aug 26, 2021 Loading…
Restaged update for tblite, cid, and main
#22 by JayTheDog was merged Aug 26, 2021 Loading…
added QCpath option
#24 by JayTheDog was merged Aug 27, 2021 Loading…
CID Bugfix; update MNDO
#26 by JayTheDog was merged Aug 30, 2021 Loading…
Enable ORCA grid settings and version control
#29 by JayTheDog was merged Sep 1, 2021 Loading…
ORCA grid bugfix
#33 by JayTheDog was closed Sep 17, 2021 Loading…
1
ORCA grid bugfix
#34 by JayTheDog was closed Sep 17, 2021 Loading…
1
bugfix ORCA grid
#35 by JayTheDog was merged Sep 17, 2021 Loading…
Add continuous integration workflow
#10 by awvwgk was merged Aug 9, 2021 Loading…
CID performance patch; reduced MD times and defaults
#37 by JayTheDog was merged Sep 24, 2021 Loading…
Allow usage of electric fields
#42 by awvwgk was closed May 30, 2022 • Draft
2
Update Temprun; IEE; ECOM
#44 by JayTheDog was merged Oct 14, 2021 Loading…
Allow compiling QCxMS with GCC
#47 by awvwgk was merged Feb 4, 2022 Loading…
1
Add examples and scripts from distribution to repository
#52 by awvwgk was merged Jun 14, 2022 Loading…
Update to tblite 0.2.x
#53 by awvwgk was merged Jun 15, 2022 Loading…
Version 5.2.0 update
#55 by JayTheDog was merged Jul 25, 2022 Loading…
Version 5.2.1
#56 by JayTheDog was merged Sep 20, 2022 Loading…
Set ORCA default settings when using ORCA 5
#64 by gorges97 was merged May 30, 2023 Loading…
Fix --prod flag in pqcxms
#80 by hechth was merged Oct 18, 2023 Loading…
1
minor changes and bugfixes
#82 by gorges97 was merged Nov 21, 2023 Loading…
Fix fragip losing shape info by bad assignment
#89 by tornikeo was merged Nov 20, 2024 Loading…
1
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