-
Notifications
You must be signed in to change notification settings - Fork 158
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add Bioexcel cv19 database #1853
Conversation
This needs tests too. We're also missing tests for parsePSF and writePSF that should be added too |
We now have tests for helper functions, structure functions and topology functions. We still need them for trajectory ones. For convert xtc to dcd, we will also need a data file. It may also be good to move this more general function somewhere else, but probably it's fine. |
Try conda-forge mdtraj and find stringio fix |
16b6725
to
fabc982
Compare
conda-forge mdtraj was tried before. Python 2 just can't support either version. |
And there are still more places to check for seed alignment not full too |
not sure what happened with the stringio thing but it seems ok again |
We now have functions to fetch, convert (using mdtraj) and parse files from the BioExcel-CV19 simulation database.