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zincware / MDSuite

A post-processing engine for particle simulations
https://mdsuite.readthedocs.io/
Eclipse Public License 2.0
36 stars 7 forks source link

fixed single snapshot feature for lammps files #515

Closed Fratorhe closed 2 years ago

Fratorhe commented 2 years ago

Fix #379. Current implementation gave a StopIteration exception when handling single snapshots.

Summary of additions and changes

I am developing a test case for graphs which use a single snapshot. It will be added soon, but I believe that it should be in another PR.

christophlohrmann commented 2 years ago

Looks good to me @PythonFZ do you know what is going on in CI?

PythonFZ commented 2 years ago

Looks good to me @PythonFZ do you know what is going on in CI?

Not really tbh

christophlohrmann commented 2 years ago

maybe rerunning will solve it :)

SamTov commented 2 years ago

maybe rerunning will solve it :)

Had the same idea

SamTov commented 2 years ago 
urllib.error.URLError: <urlopen error [Errno 101] Network is unreachable>

This one issue but I don't think it is the same for all of them.

SamTov commented 2 years ago

One error was this request thing, not too sure what it is or how it came up, the other was the batching, I guess the restructure of the calculators needs to happen so that the new database structure can be applied and batching redone as it seems that there are a lot of hard to reproduce bugs that plague it.