Lily Wang
Lily Wang
**Is your feature request related to a problem? Please describe.** I would like to cite QCElemental (and related packages) as software I am using, but there seems to be no...
Related to #1152 Not sure if tests are practical; will check if they get past the conda installation stage...
Several issues show stacktraces that ultimately end up at this line: ``` File "/root/miniconda3/lib/python3.9/site-packages/yank/analyze.py", line 336, in __del__ for phase, analyzer in self.analyzers.items(): AttributeError: 'ExperimentAnalyzer' object has no attribute 'analyzers'...
This pull request adds the following: - Being able to select or deselect atoms with shift+click, which is indicated by a transparent white VdW structure - Being able to deselect...
**Is your feature request related to a problem? Please describe.** 1. [This mailing list issue](https://groups.google.com/forum/#!searchin/mdnalysis-discussion/density%7Csort:date/mdnalysis-discussion/hTcPz8jaE_A/gUa5arH8AgAJ) is a good use case of Linear Density but is foiled by the class not...
## Expected behavior ## Sub-issue of #760 Doc examples work. ## Actual behavior ## This is after changing a `>>>` in the rotation matrix example to `...` ``` ================================================== FAILURES...
## Expected behavior ## If I pass an atomgroup to RMSD, `groupselections` are taken only from that AtomGroup ## Actual behavior ## This does not happen for one of the...
I started writing this as a comment in #2553 but it got, wow, *really* long. Let me know if I should move it there to carry on the discussion, or...
Thanks for having a look at the other bugs I raised, @bennybp! I put off raising this one because I haven't put together a MRE, but I think if you...
**Describe the bug** I would like to be able to move my databases around, but I can't restore them due to different roles/usernames on each computer. I also can't restore...