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Create dynamics.py with Freud MSD functionality #9
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Codecov Report
@@ Coverage Diff @@
## master #9 +/- ##
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- Coverage 100.00% 99.20% -0.80%
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Files 3 4 +1
Lines 93 125 +32
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+ Hits 93 124 +31
- Misses 0 1 +1
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One thing I noticed when testing this code is that from cmeutils import gsd_utils
was providing the error:
ImportError: cannot import name 'gsd_utils' from 'cmeutils' (unknown location)
I was able to get rid of the error running this instead :
import cmeutils.cmeutils.gsd_utils
Otherwise, looks great!
@gwenwhite that issue might be caused when cmeutils is not installed. Do you still get the error after running
in the root directory (the top level directory for cmeutils containing setup.py) |
Question about this:
We do the same thing in |
yeah... why do we do that?? I'm with you--let's switch that. |
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LGTM! :) I was able to get a reasonable MSD from one of my planckton runs.
Because we usually have a shrink step at the beginning of our simulations, it might be cool to have some automated detection for where the box size is stable. I think it's not necessary to hold up this PR though.
Also, I really like all the changes you've added to incorporate images into our utils!
This PR puts the MSD from GSD functionality that we have floating around in various notebooks and python files into a single location.
Also, I updated
get_type_position
to accept a list (or iterable) of atom types and return their positions as opposed to only accepting a single atom type. I think this will offer more flexibility.Still needs unit tests and doc strings, but I figured I'd put it up here for others to comment on.