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
Restore velocities only if found in serialized nc file #613
Conversation
…ility for older nc files.
I had to add I thought about emulating this behavior by removing the |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Could you add a note that this fix enables reading of older nc files? Other than that, LGTM
Please note that I had to restructure the tests a bit, you can see the same number of tests are getting run (just in case you are wondering). But I had to make a new base class for avoiding running redundant tests in child classes. The core reason for this is that the serialized objects in the data @mikemhenry @jchodera This should be good to go now, can you please review it? Thanks. |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
LGTM
Description
Restores velocities only if variable is found in the serialized files. This allows back compatibility with serialized files using
openmmtools<0.21.3
, since velocities were added in that release.Resolves #612
Todos
Status
Changelog