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Register solvation-analysis as MDAKit #67

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merged 5 commits into from
Sep 19, 2023
Merged

Register solvation-analysis as MDAKit #67

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28bc7d3
update metadata.yaml
orionarcher Sep 13, 2023
51ac529
change conda-> mamba and pytest
orionarcher Sep 13, 2023
b73db66
Update metadata.yaml
IAlibay Sep 14, 2023
892fdbe
Update metadata.yaml
IAlibay Sep 14, 2023
b55331c
Update mdakits/solvation-analysis/metadata.yaml
IAlibay Sep 19, 2023
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58 changes: 58 additions & 0 deletions mdakits/solvation-analysis/metadata.yaml
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# Required entries
## str: name of the project (the respository name)
project_name: solvation-analysis
## List(str): a list of authors (or a link to the authors file)
authors:
- orionarcher
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- hmacdope
- laurlee
- IAlibay
## List(str): a list of maintainers
maintainers:
- orionarcher
- hmacdope
## str: a free form description of the mdakit
description:
A comprehensive tool for analyzing liquid solvation structure.
## List(str): a list of keywords which describe the mdakit
keywords:
- chemistry
- electrolytes
- solvation structure
## str: the license the mdakit falls under
license: GPL-2.0-or-later
## str: the link to the project's code
project_home: https://github.com/MDAnalysis/solvation-analysis
## str: the link to the project's documentation
documentation_home: https://solvation-analysis.readthedocs.io/en/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 conda/mamba where possible.
install:
- conda install -c conda-forge solvation_analysis
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## List(str): a list of commands to use when installing the mdakit from its
## source code.
src_install:
- pip install git+https://github.com/MDAnalysis/solvation-analysis@main
## str: the package name used to import the mdakit
import_name: solvation_analysis
## str: a specification for the range of Python versions supported by this MDAKit
python_requires: ">=3.9"
## str: a specification for the range of MDAnalysis versions supported by this MDAKit
mdanalysis_requires: ">=2.0.0"
## List(str): a list of commands to use when attempting to run the MDAKit's tests
run_tests:
- pytest solvation_analysis/tests
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We do not necessarily have your checked-out sources available when the package was conda- or pip-installed. Given that you have the tests included in your package as solvation_analysis.tests try and have pytest find them using --pyargs:

pytest -n auto --pyargs solvation_analysis.tests

(There are shortcomings to using --pyargs in specific cases that @IAlibay knows more about but let's try it for right now. We use it for a bunch of other mdakits.)

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If you package your tests then yes, here you should try to use --pyargs, the issue with using pyargs is mostly limited to if you're using custom plugins, but those are usually for internal testing use.

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Got it to work and changed in the commit, thanks y'all.

## List(str): a list of commands to use to install the necessary dependencies required
## to run the MDAKit's tests
test_dependencies:
- conda install pytest
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## str: the development status of the MDAKit
development_status: Beta
## List(str) a list of publications to cite when using the MDAKit
publications:
- https://doi.org/10.21105/joss.05183