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metadata.yaml
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#------------------------------------------------------------
# Required entries
#------------------------------------------------------------
## str: name of the project (the respository name)
project_name: zarrtraj
## List(str): a link to the authors file (preferred) or a list of authors
authors:
- https://github.com/Becksteinlab/zarrtraj/blob/main/AUTHORS.md
## List(str): a list of maintainers
## Please note these _must_ be GitHub handles
## The maintainers will be tagged in issues if their MDAKit is failing.
maintainers:
- ljwoods2
- hmacdope
## str: a free form description of the mdakit
description:
Zarrtraj is a kit that provides the ability to stream & analyze H5MD trajectories from cloud storage.
## List(str): a list of keywords which describe the mdakit
keywords:
- streaming
- trajectory
- zarr
- h5md
- hdf5
- AWS S3 Buckets
- Google Cloud Buckets
- Azure Blob Storage
- Azure Data Lake
## str: the license the mdakit falls under
## See https://spdx.org/licenses/ for valid license specifiers
license: GPL-3.0-or-later
## str: the link to the project's code
## Please note that this is not limited to GitHub! Can be Gitlab, etc..
project_home: https://github.com/Becksteinlab/zarrtraj
## str: the link to the project's documentation
documentation_home: https://zarrtraj.readthedocs.io/en/latest/?badge=latest
## str: the type of documentation available [UserGuide, API, README]
documentation_type: UserGuide + API
#------------------------------------------------------------
# Optional entries
#------------------------------------------------------------
## List(str): a list of commands to use when installing the latest
## release of the code. Note: only one installation method can currently
## be defined. We suggest using mamba where possible (e.g.
## mamba -c conda-forge install MYPROJECT
## for a conda package installation).
## Here we use a simple PyPi installation:
install:
- mamba install -c conda-forge zarrtraj
## List(str): a list of commands to use when installing the mdakit from its
## source code.
src_install:
- pip install git+https://github.com/Becksteinlab/zarrtraj@main
## str: the package name used to import the mdakit
import_name: zarrtraj
## str: a specification for the range of Python versions supported by this MDAKit
python_requires: ">=3.10"
## str: a specification for the range of MDAnalysis versions supported by this MDAKit
mdanalysis_requires: ">=2.1.0"
## List(str): a list of commands to use when attempting to run the MDAKit's tests
## If you package your tests inside your package then you can typically use the
## pytest --pyargs MYPACKAGE
## command as shown below.
## Otherwise you need to include commands to make the tests available.
## For example, if the tests are in the repository at the top level under `./tests`:
## First use `git clone latest` to either clone the top commit for "development code" checks or check out
## the latest tag for "latest release" checks. Then then run pytest:
## - git clone latest
## - pytest -v ./tests
## Feel free to ask for advice on your pull request!
run_tests:
- pytest --pyargs zarrtraj
## List(str): a list of commands to use to install the necessary dependencies required
## to run the MDAKit's tests.
## The default below _might_ be sufficient or you might not even need MDAnalysisTests:
## make sure that it is appropriate for how you run tests.
test_dependencies:
- mamba env update --file https://raw.githubusercontent.com/Becksteinlab/zarrtraj/main/devtools/conda-envs/test_env.yaml --name test
## str: the organisation name the MDAKit falls under
project_org: Becksteinlab
## str: the development status of the MDAKit
## See https://pypi.org/classifiers/ for development status classifiers.
development_status: "Development Status :: 4 - Beta"
## List(str) a list of publications to cite when using the MDAKit
## Links to scientific publications or stable URLs (typically of the form
## https://doi.org/<DOI> or to a preprint server)
publications:
- https://doi.org/10.25080/Majora-629e541a-00e
- https://doi.org/10.1002/jcc.21787
- https://doi.org/10.1016/j.cpc.2014.01.018
- https://doi.org/10.25080/majora-1b6fd038-005
## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
community_home: https://github.com/Becksteinlab/zarrtraj/discussions
## str: a link to the MDAKit's changelog
changelog: https://github.com/Becksteinlab/zarrtraj/blob/main/CHANGELOG.md