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Register spyrmsdkit #146

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Jul 7, 2024
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52 changes: 52 additions & 0 deletions mdakits/spyrmsdkit/metadata.yaml
Original file line number Diff line number Diff line change
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project_name: spyrmsdkit

authors:
- https://github.com/RMeli/spyrmsdkit/blob/main/AUTHORS.md

maintainers:
- RMeli

## str: a free form description of the mdakit
description:
spyrmsdkit allows to compute symmetry-corrected RMSDs with spyrmsd on MD trajectories

## List(str): a list of keywords which describe the mdakit
keywords:
- spyrmsd
- RMSD
- symmetry-corrected RMSD
- drug discovery

license: GPL-2.0-or-later
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just FYI that probably should be 3+ since MDA is currently packaged as 3+

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This is the actual licence used by the MDAKit. This doesn't appear to have changed in the cookiecutter-mdakit. Should this be changed everywhere (including the cookie cutter)? I can do that if needed.

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Erm, yeah this is mostly a temporary thing, in the end the package will just be 3+ for now and then will turn 2+ once we drop the Apache licenses. It's not a hill I care to spend too much time on.

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Ok, thanks for the clarification. I was asking just to get a better understanding of the MDAKit side of things.

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It's a perfectly good question tbh and we should probably fix it, but also time is probably best spent elsewhere.


project_home: https://github.com/RMeli/MYPROJECT/
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o actually this is using the template?

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documentation_home: https://spyrmsd.readthedocs.io

documentation_type: API

#install:
# - pip install spyrmsdkit
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src_install:
- pip install git+https://github.com/RMeli/spyrmsdkit@main

import_name: spyrmsdkit

python_requires: ">=3.10"

## str: a specification for the range of MDAnalysis versions supported by this MDAKit
mdanalysis_requires: ">=2.0.0"

run_tests:
- pytest --pyargs spyrmsdkit

test_dependencies:
- mamba install pytest MDAnalysisTests

development_status: Production

publications:
- https://doi.org/10.1186/s13321-020-00455-2

changelog: https://github.com/RMeli/spyrmsdkit/blob/main/CHANGELOG.md
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