Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / qcxms/QCxMS issues and pull requests

#75 - Linker Problems

Issue - State: open - Opened by pluckySquid over 1 year ago

#74 - xargs issue

Issue - State: open - Opened by JayTheDog over 1 year ago - 1 comment

#70 - fragmentation from ESI-MS

Issue - State: closed - Opened by registerme1963 over 1 year ago - 1 comment

#64 - Set ORCA default settings when using ORCA 5

Pull Request - State: closed - Opened by gorges97 over 1 year ago

#62 - Are there any methods to run qcxms in Nvidia GPU

Issue - State: closed - Opened by suriyaprasanths over 1 year ago - 1 comment

#60 - Deionization of compound after the ground state trajectory

Issue - State: closed - Opened by psireal9 over 1 year ago - 1 comment

#57 - Issue about pqcxms fails

Issue - State: closed - Opened by s645320041 about 2 years ago - 5 comments

#56 - Version 5.2.1

Pull Request - State: closed - Opened by JayTheDog about 2 years ago

#55 - Version 5.2.0 update

Pull Request - State: closed - Opened by JayTheDog over 2 years ago

#54 - gzip: stdin: not in gzip format

Issue - State: closed - Opened by feacluster over 2 years ago - 1 comment

#53 - Update to tblite 0.2.x

Pull Request - State: closed - Opened by awvwgk over 2 years ago

#52 - Add examples and scripts from distribution to repository

Pull Request - State: closed - Opened by awvwgk almost 3 years ago

#49 - QCxMS crashed with large molecule

Issue - State: closed - Opened by YuanyueLi almost 3 years ago - 4 comments

#48 - Failed to build with GCC

Issue - State: closed - Opened by ysagon almost 3 years ago - 3 comments

#47 - Allow compiling QCxMS with GCC

Pull Request - State: closed - Opened by awvwgk about 3 years ago

#44 - Update Temprun; IEE; ECOM

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#42 - Allow usage of electric fields

Pull Request - State: closed - Opened by awvwgk about 3 years ago - 2 comments

#41 - Add chmod +x getres (execute permission)

Issue - State: closed - Opened by tobigithub about 3 years ago - 1 comment

#38 - Fixed Temprun; Changed simMD steps for MFP MD

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#37 - CID performance patch; reduced MD times and defaults

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#36 - Allow nitrogen to react with ion

Issue - State: open - Opened by tobigithub over 3 years ago - 4 comments
Labels: enhancement

#35 - bugfix ORCA grid

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#34 - ORCA grid bugfix

Pull Request - State: closed - Opened by JayTheDog about 3 years ago - 1 comment

#33 - ORCA grid bugfix

Pull Request - State: closed - Opened by JayTheDog about 3 years ago - 1 comment

#29 - Enable ORCA grid settings and version control

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#26 - CID Bugfix; update MNDO

Pull Request - State: closed - Opened by JayTheDog about 3 years ago

#24 - added QCpath option

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#23 - QCxMS v5.1.1 and Orca v5.0.1 grid issue

Issue - State: closed - Opened by tobigithub over 3 years ago - 7 comments

#22 - Restaged update for tblite, cid, and main

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#21 - Tblite, main, cid rewrite

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#18 - Allow for different DFT grid sizes in qcxms.in [improvement]

Issue - State: closed - Opened by tobigithub over 3 years ago - 3 comments
Labels: good first issue

#17 - Minor updates

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#16 - Allow finding tblite as dependency

Pull Request - State: closed - Opened by awvwgk over 3 years ago - 1 comment

#14 - setting of compiler options so everything is recompiled with new settings

Issue - State: open - Opened by tobigithub over 3 years ago - 4 comments

#13 - compilation aborted for tblite/param/halogen.f90

Issue - State: closed - Opened by tobigithub over 3 years ago - 6 comments

#12 - Merge Version 5.1.1

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#11 - Update Version 5.1.1

Pull Request - State: closed - Opened by JayTheDog over 3 years ago

#10 - Add continuous integration workflow

Pull Request - State: closed - Opened by awvwgk over 3 years ago

#9 - Input variable validity and combination checking [Improvement]

Issue - State: closed - Opened by tobigithub over 3 years ago - 1 comment

#8 - Allow for QC path set outside [improvement]

Issue - State: closed - Opened by tobigithub over 3 years ago - 2 comments

#7 - graceful ending when no coord file is found

Issue - State: closed - Opened by tobigithub over 3 years ago - 1 comment

#6 - Underflow/overflow in wall time counter.

Issue - State: closed - Opened by tobigithub over 3 years ago - 2 comments

#5 - getres change TMPQCEIMS --> TMQCXMS

Issue - State: closed - Opened by tobigithub over 3 years ago - 1 comment

#4 - MNDO99 and N2

Issue - State: closed - Opened by tobigithub over 3 years ago - 2 comments

#3 - pqcxms idles when SCC not converged

Issue - State: closed - Opened by tobigithub over 3 years ago - 2 comments

#2 - QCxMS.v5.0.2.tar.xz release SIGSEGV, segmentation fault occurred

Issue - State: closed - Opened by tobigithub over 3 years ago - 3 comments

#1 - Initial setup scripts

Issue - State: open - Opened by tobigithub over 3 years ago - 1 comment
Labels: enhancement