Skip to content

Fix problems with storage for nonperiodic systems#835

Merged
dwhswenson merged 4 commits into
openpathsampling:masterfrom
dwhswenson:nonperiodic_storage
Jul 27, 2019
Merged

Fix problems with storage for nonperiodic systems#835
dwhswenson merged 4 commits into
openpathsampling:masterfrom
dwhswenson:nonperiodic_storage

Conversation

@dwhswenson

Copy link
Copy Markdown
Member

Resolves #832. Currently, netcdfplus creates a storage space for box vectors as n_spatial x n_spatial arrays. If you create a nonperiodic system, the box vectors are None. When trying to save the snapshot, it raises an error, since None can't be reshaped into the correct size array.

Here, I modify the StaticContainerStore such that it will convert box vectors None to an array of all zeros for storage, and when loading, will convert a box vector array of all zeros to None.

@dwhswenson dwhswenson changed the title Convert box_vectors==None to zeros for storage Fix problems with storage for nonperiodic systems May 12, 2019
@dwhswenson dwhswenson added the bugfix PRs fixing bugs label May 12, 2019
Silveira and others added 2 commits May 13, 2019 09:41
@dwhswenson

Copy link
Copy Markdown
Member Author

This is ready for review. @ajsilveira : I assume that this (including your addition) has fixed the problem for you? If so, then I'll leave this up until at least the end of Friday for comments before merging it myself.

@ajsilveira

Copy link
Copy Markdown
Contributor

@dwhswenson yes, it worked for me. Thanks!

@dwhswenson dwhswenson merged commit 9625742 into openpathsampling:master Jul 27, 2019
@dwhswenson dwhswenson deleted the nonperiodic_storage branch July 27, 2019 08:56
This was referenced Dec 11, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

bugfix PRs fixing bugs

Projects

None yet

Development

Successfully merging this pull request may close these issues.

box vector initialization for non-periodic systems

3 participants