Skip to content

Commit

Permalink
revisions
Browse files Browse the repository at this point in the history
  • Loading branch information
ljwoods2 committed Oct 30, 2024
1 parent c723be1 commit 03c0b95
Showing 1 changed file with 6 additions and 4 deletions.
10 changes: 6 additions & 4 deletions joss_paper/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -51,6 +51,8 @@ Molecular dynamics (MD) simulations provide a microscope into the behavior of
atomic-scale environments otherwise prohibitively difficult to observe. However,
the resulting trajectory data are too often siloed in a single institutions'
HPC environment, rendering it unusable by the broader scientific community.
Additionally, it is increasingly common for trajectory data to be entirely
stored in a cloud storage provider, rather than a traditional on-premise storage site.
*Zarrtraj* enables these trajectories to be read directly from cloud storage providers
like AWS, Google Cloud, and Microsoft Azure into MDAnalysis, a popular Python
package for analyzing trajectory data, providing a method to open up access to
Expand Down Expand Up @@ -179,12 +181,12 @@ with fsspec.open("gcs://zarrtraj-test-data/YiiP_system.pdb", "r") as top:
u = mda.Universe(top, "gcs://zarrtraj-test-data/yiip.zarrmd",
topology_format="PDB")

for ts in u.trajectory[100::20]:
print(ts)
for timestep in u.trajectory[100::20]:
print(timestep)
```

Inside the loop over trajectory frames we print information for the current
frame `ts` although in principle, any kind of analysis code can run here and
frame `timestep` although in principle, any kind of analysis code can run here and
process the coordinates available in `u.atoms.positions`.

The `Universe` object can be used as if the underlying trajectory file were a
Expand Down Expand Up @@ -217,7 +219,7 @@ or any script or package that uses MDAnalysis for file I/O.
# Acknowledgements

We thank Dr. Jenna Swarthout Goddard for supporting the GSoC program at MDAnalysis and
Martin Durant, author of Kerchunk, for helping refine and merge features in his upstream code base
Dr. Martin Durant, author of Kerchunk, for helping refine and merge features in his upstream code base
necessary for this project. LW was a participant in the Google Summer of Code 2024 program.
Some work on *Zarrtraj* was supported by the National Science Foundation under grant number 2311372.

Expand Down

0 comments on commit 03c0b95

Please sign in to comment.