Running out of space in the glycam residue nomenclature
I’m adding bacterial sugars to gmml and have hit the limit of the current glycam residue nomenclature: https://glycam.org/docs/forcefield/glycam-naming-2/index.html e.g.: No linkage code found for...
View ArticleRebasing in git
Tobias is trying to convert/rebase me to the git church of rebase: rebasing topic onto master A---B---C topic / D---E---A'---F master results in B'---C' topic / D---E---A'---F master which then allows...
View ArticleDatabase versioning from Tobias
Writing down a couple of thoughts on databases before I (Tobias) forget them; Soft deletes are really useful and prevent many a catastrophe. Just a column saying ‘deleted’ that’s checked instead of...
View ArticleRunning the Django pre-push tests can be run like this:
In the devEnv, from v2: bash bin/connect.sh django django That script brings you to the correct dir to run the tests.There is also a way to connect using docker exec + args. If you use that you need...
View ArticleChanging number of MD or minimization steps in dev env
Set number of steps in MDaaS: tl;dr hacky version that works for now, but will git track so be careful: In $GEMSHOME/External/MD_Utils/scripts/Run_Multi-Part_Simulation.bash Change:...
View Article2025-02-03 GMML2 branching strategy git release Tobias
main Commits get tagged using SemVer (e.g. 0.1.0) Latest tag used when creating test, dev or actual sites. Dev env tests must pass before pushing. Default branch for github.com. dev feature branches...
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