Adding pytim

Author: Marcello-Sega

mdakits/pytim/metadata.yaml

@@ -0,0 +1,104 @@
+## str: name of the project (the respository name)
+project_name: pytim
+
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - https://github.com/Marcello-Sega/pytim/blob/master/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:
+  - Marcello Sega
+
+## str: a free form description of the mdakit
+description:
+    (Provides several methods for the detection of fluid interfaces and analysis of their properties)
+
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - Surface analysis
+  - Intrinsic properties
+
+## 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/Marcello-Sega/pytim
+
+## str: the link to the project's documentation
+documentation_home: https://marcello-sega.github.io/pytim
+
+## str: the type of documentation available [UserGuide, API, README]
+documentation_type: UserGuide + API + README
+
+#------------------------------------------------------------
+# 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 pytim
+## for a conda package installation).
+## Here we use a simple PyPi installation:
+install:
+  - pip install pytim
+
+## List(str): a list of commands to use when installing the mdakit from its
+## source code.
+src_install:
+  - pip install git+https://github.com/Marcello-Sega/pytim@master
+
+## str: the package name used to import the mdakit
+import_name: pytim
+
+## str: a specification for the range of Python versions supported by this MDAKit
+python_requires: ">=3.8"
+
+## 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:
+  - git clone latest
+  - pip install "mdtraj" "codecov==2.1.13" "pytest-cov==5.0.0" "cython>=0.24.1"  "scipy>=1.6.0" "gsd<=3.2.1" "PyWavelets>=0.5.2" "scikit-image>=0.14.2" "sphinx>=1.4.3" "matplotlib" "dask>=1.1.1"
+  - pytest pytim/*py pytim/observables/*py pytim/datafiles/*py --doctest-modules
+
+## 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:
+#  - pip install mdtraj "pytest==8.1.1" "codecov==2.1.13" "pytest-cov==5.0.0" 
+
+## str: the organisation name the MDAKit falls under
+project_org: Marcello-Sega
+
+## str: the development status of the MDAKit
+## See https://pypi.org/classifiers/ for development status classifiers.
+development_status: Production/Stable
+
+## 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/10.1002/jcc.25384
+  - https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.25384
+
+## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
+#community_home: URL
+
+## str: a link to the MDAKit's changelog
+#changelog: https://github.com/Marcello-Sega/pytim/blob/main/CHANGELOG.md
+