add zenowrapper mdakit to registry

mdakits/zenowrapper/metadata.yaml

@@ -0,0 +1,122 @@
+#------------------------------------------------------------
+# Required entries
+#------------------------------------------------------------
+## str: name of the project (the respository name)
+project_name: zenowrapper
+
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - Jennifer A Clark
+  - Derek Juba
+  - Walid Keyrouz
+  - Debra Audus
+  - Jack Douglas
+
+## 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:
+  - debraaudus
+
+## str: a free form description of the mdakit
+description:
+    ZENO computes hydrodynamic and electronic properties using numerical path integration techniques based on Brownian motion Monte Carlo methods (MCMs).
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - hydrodynamic
+  - hydrodynamic radius
+  - diffusion coefficient
+  - intrinsic viscosity
+  - sedimentation coefficient
+  - electric polarizability
+  - monte carlo
+  - walk-on-spheres
+
+## str: the license the mdakit falls under
+## See https://spdx.org/licenses/ for valid license specifiers
+license: NIST-PD-fallback
+
+## 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/usnistgov/zenowrapper
+
+## str: the link to the project's documentation
+documentation_home: https://pages.nist.gov/zenowrapper/en/main/index.html
+
+## 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:
+  - mamba install -y -c conda-forge cmake make wget boost
+  - cd $HOME
+  - wget --tries=5 --retry-connrefused --waitretry=5 -O sprng5.tar.bz2 http://sprng.org/Version5.0/sprng5.tar.bz2
+  - tar -xjf sprng5.tar.bz2
+  - mkdir sprng5-build && cd sprng5-build
+  - CXXFLAGS=-fPIC ../sprng5/configure --with-fortran=no --with-mpi=no --prefix=$HOME/sprng5-install
+  - make && make install
+  - cd $HOME
+  - git clone https://github.com/usnistgov/ZENO.git
+  - cd ZENO
+  - mkdir zeno-build && cd zeno-build
+  - cmake -DSPRNG_INCLUDE_DIR=$HOME/sprng5-install/include -DSPRNG_LIBRARY=$HOME/sprng5-install/lib/libsprng.a -DCMAKE_INSTALL_PREFIX=$HOME/zeno-install -DCMAKE_POLICY_VERSION_MINIMUM=3.5 $HOME/ZENO/cpp
+  - make && make install
+  - cd $HOME && git clone https://github.com/usnistgov/zenowrapper.git
+  - mamba env update --name test -f $HOME/zenowrapper/requirements.yaml
+  - pip cache purge
+  - export ZENOPATH=$HOME/ZENO
+  - cd $HOME/zenowrapper && python -m pip install -v --no-deps .
+  - LD_LIBRARY_PATH=$HOME/ZENO/zeno-build:$LD_LIBRARY_PATH python -c "from zenowrapper.zenowrapper_ext import zenolib; print('zenowrapper_ext compiled successfully')"
+
+## str: the package name used to import the mdakit
+import_name: zenowrapper
+
+## 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 run pytest:
+##    - git clone latest
+##    - pytest -v ./tests
+## Feel free to ask for advice on your pull request!
+run_tests:
+  - cd $HOME/zenowrapper
+  - LD_LIBRARY_PATH=$HOME/ZENO/zeno-build:$LD_LIBRARY_PATH pytest -n 2 --timeout=300 -v src/tests/
+
+## 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 pytest-xdist pytest-timeout pytest-cov
+
+## str: the organisation name the MDAKit falls under
+project_org: usnistgov
+
+## str: the development status of the MDAKit
+## See https://pypi.org/classifiers/ for development status classifiers.
+development_status: "Development Status :: 5 - 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/10.18434/mds2-4099
+  - https://doi.org/10.1016/j.procs.2016.05.319
+  - https://doi.org/10.6028/jres.122.020micro
+
+## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
+community_home: https://github.com/usnistgov/zenowrapper/issues
+
+## str: a link to the MDAKit's changelog
+changelog: https://github.com/usnistgov/zenowrapper/blob/main/CHANGELOG.md