register QMzyme

mdakits/QMzyme/metadata.yaml

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+# TEMPLATE MDAKit file
+# --------------------
+# 
+# Please replace ALL entries with appropriate content for YOUR MDAKit.
+# Below we use the placeholder GH_HOST_ACCOUNT for the GitHub account where
+# the source code repository is held, typically your username or the 
+# organization that you're part off.
+# MYPROJECT is the name of your project (the repository name and here
+# we assume that this is also the PyPi/conda package name) whereas 
+# MYPACKAGE is how you import it in python.
+#
+# See https://mdakits.mdanalysis.org/add.html for more information. 
+#
+#------------------------------------------------------------
+# Required entries
+#------------------------------------------------------------
+## str: name of the project (the respository name)
+project_name: QMzyme
+
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - https://github.com/Klem-Research-Group/QMzyme#code-contributorsdevelopers
+
+## 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:
+  - Klem-Research-Group
+  - hklem
+  - MirumKim
+
+## str: a free form description of the mdakit
+description:
+    QM-based enzyme model generation and validation.
+
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - theozyme
+  - compuzyme
+  - cluster
+  - active-site
+  - biocatalysis
+  - enzyme-mechanisms
+  - quantum-mechanics
+  - QM-input
+
+## str: the license the mdakit falls under
+## See https://spdx.org/licenses/ for valid license specifiers
+license: MIT License
+
+## 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/Klem-Research-Group/QMzyme/
+
+## str: the link to the project's documentation
+documentation_home: https://qmzyme.readthedocs.io/
+
+## str: the type of documentation available [UserGuide, API, README]
+documentation_type: UserGuide + API
+
+## List(str): a list of commands to use when installing the mdakit from its
+## source code.
+src_install:
+  - conda create -n qmzyme -y python=3.11 
+  - conda activate qmzyme
+  - pip install git+https://github.com/Klem-Research-Group/QMzyme@main
+
+## str: the package name used to import the mdakit
+import_name: QMzyme
+
+## str: a specification for the range of Python versions supported by this MDAKit
+python_requires: ">=3.11"
+
+## 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
+## 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 -v
+
+## 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:
+  - git clone https://github.com/Klem-Research-Group/QMzyme
+  - cd QMzyme
+  - python -m pip install ".[test]"
+
+## str: the organisation name the MDAKit falls under
+project_org: Klem-Research-Group
+
+#------------------------------------------------------------
+# Optional entries
+#------------------------------------------------------------   
+
+## 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:
+  - TBD
+
+## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
+community_home: https://qmzyme.readthedocs.io/
+