Skip to content
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.

Sign up for GitHub

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

Jump to bottom

BUG: evaluate.VelDist number of bins default causes error #32

Open
2 tasks done
kay-ro opened this issue Jun 3, 2024 · 0 comments · May be fixed by #53
Open
2 tasks done

BUG: evaluate.VelDist number of bins default causes error #32

kay-ro opened this issue Jun 3, 2024 · 0 comments · May be fixed by #53
Assignees
@kay-ro
Labels
bug Something isn't working module: evaluate release: patch Issues that need to be addressed in a patch release status: done Done and ready to merge
Milestone
release v1.0.3

Comments

@kay-ro
Copy link

kay-ro commented Jun 3, 2024 •
edited
Loading

Description:

If the VelDist class of the evaluate module gets a trajectory with fewer than 100 particles, the number of bins is set to 0 by default. This causes an unexpected behavior of the distribution function.

Code for reproduction:

import amep
traj = amep.load.traj("../examples/data/lammps.h5amep")
ld1 = amep.evaluate.VelDist(traj)

Error message:

No response

Python and AMEP versions:

any python version, AMEP 1.0.2

Additional information:

Can be easily fixed by setting the default number of bins nbins to 50 (analogous to the similar fix in evaluate.LDDist)

  • set nbins=50
  • update documentation

How did you install AMEP?

None
@kay-ro kay-ro added bug Something isn't working module: evaluate labels Jun 3, 2024
@kay-ro kay-ro added this to the release v1.0.2 milestone Jun 3, 2024
@kay-ro kay-ro mentioned this issue Jun 3, 2024
Open
2 tasks
@kay-ro kay-ro added the release: patch Issues that need to be addressed in a patch release label Jun 3, 2024
@hechtprojects hechtprojects added the status: to do Issues that someone needs to work on label Jun 4, 2024
@kay-ro kay-ro self-assigned this Jul 11, 2024
@kay-ro kay-ro added status: in progress Someone is working on this issue and removed status: to do Issues that someone needs to work on labels Jul 11, 2024
kay-ro pushed a commit that referenced this issue Jul 11, 2024
set nbins=50 default for VelDist and Psi6dist. fixes #32, #33
7824376
@kay-ro kay-ro added status: ready for review Needs to be reviewed and removed status: in progress Someone is working on this issue labels Jul 11, 2024
@kay-ro kay-ro added status: done Done and ready to merge and removed status: ready for review Needs to be reviewed labels Aug 20, 2024
@kay-ro kay-ro linked a pull request Aug 20, 2024 that will close this issue
Bug patches kayro #53
Open
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@kay-ro kay-ro

Labels
bug Something isn't working module: evaluate release: patch Issues that need to be addressed in a patch release status: done Done and ready to merge
Projects
None yet
Milestone
release v1.0.3
Development

Successfully merging a pull request may close this issue.

Bug patches kayro amepproject/amep
2 participants
@hechtprojects @kay-ro