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Fix Lammps h5md parser #446

Merged
merged 1 commit into from
Nov 29, 2021
Merged

Fix Lammps h5md parser #446

merged 1 commit into from
Nov 29, 2021

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jan-janssen
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@jan-janssen
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The HDF5 file no longer contains the indices:

h5md
    version: [1 0]
h5md/author
    name: b'N/A'
h5md/creator
    name: b'lammps'
    version: b'29 Sep 2021'
observables
parameters
particles
particles/all
particles/all/box
    boundary: [b'periodic' b'periodic' b'periodic']
    dimension: 3
particles/all/box/edges
particles/all/box/edges/step
particles/all/box/edges/time
particles/all/box/edges/value
particles/all/force
particles/all/force/step
particles/all/force/time
particles/all/force/value
particles/all/position
particles/all/position/value

@coveralls
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Pull Request Test Coverage Report for Build 1511022241

  • 0 of 1 (0.0%) changed or added relevant line in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.009%) to 69.797%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/lammps/base.py 0 1 0.0%
Totals Coverage Status
Change from base Build 1509233391: 0.009%
Covered Lines: 11439
Relevant Lines: 16389

💛 - Coveralls

@jan-janssen
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An example expository is available at https://github.com/jan-janssen/pyiron-lammps-h5md

@pmrv
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pmrv commented Nov 28, 2021

Not having the indices in the HDF5 will break get_structure or not?

@jan-janssen
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Not having the indices in the HDF5 will break get_structure or not?

get_structure works just fine - it is using the indices from the input structure. I tested it with the example notebook above.

@jan-janssen jan-janssen merged commit 8af32d3 into master Nov 29, 2021
@delete-merged-branch delete-merged-branch bot deleted the lammps_h5md branch November 29, 2021 15:34
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3 participants