add trvdos

mdakits/trvdos/metadata.yaml

@@ -0,0 +1,103 @@
+# 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: trvdos
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - https://github.com/HeydenLabASU-collab/trvdos/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:
+  - HeydenLabASU
+
+## str: a free form description of the mdakit
+description:
+    An analysis module for calculating velocity autocorrelation functions (VACF) and velocity density of states (VDoS) from MD trajectories.
+
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - VDoS
+  - VACF
+
+## str: the license the mdakit falls under
+## See https://spdx.org/licenses/ for valid license specifiers
+license: MIT
+
+## 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/HeydenLabASU-collab/trvdos
+
+## str: the link to the project's documentation
+documentation_home: https://trvdos.readthedocs.io/en/latest/
+
+## str: the type of documentation available [UserGuide, API, README]
+documentation_type: API + README
+
+## List(str): a list of commands to use when installing the mdakit from its
+## source code.
+src_install:
+  - pip install git+https://github.com/HeydenLabASU-collab/trvdos@main
+
+## str: the package name used to import the mdakit
+import_name: trvdos
+
+## 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
+## 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 trvdos
+
+## 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 install pytest
+
+## str: the organisation name the MDAKit falls under
+project_org: HeydenLabASU-collab
+
+#------------------------------------------------------------
+# 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:
+  - pip install trvdos
+
+## str: a link to the MDAKit's changelog
+changelog: https://github.com/MYNAME/MYPROJECT/blob/main/CHANGELOG.md