Add openmmdl as MDAKit

mdakits/openmmdl/metadata.yaml

@@ -0,0 +1,101 @@
+# Required entries
+## str: name of the project (the respository name)
+project_name: OpenMMDL
+
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - https://github.com/wolberlab/OpenMMDL/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:
+  - talagayev
+  - NDoering99
+  - xixichennn
+
+## str: a free form description of the mdakit
+description:
+    Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes and the analysis thereof
+
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - MD simulations
+  - Protein-ligand analysis
+  - flask-based webserver
+  - visualization
+  - openmm
+  - rdkit
+  - nglview
+
+## 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/wolberlab/OpenMMDL
+
+## str: the link to the project's documentation
+documentation_home: http://openmmdl.readthedocs.io/
+
+## str: the type of documentation available [UserGuide, API, README]
+documentation_type: UserGuide + API + README
+
+#------------------------------------------------------------
+# Optional entries
+#------------------------------------------------------------   
+
+install:
+  - mamba install -c conda-forge openmmdl
+
+## List(str): a list of commands to use when installing the mdakit from its
+## source code.
+src_install:
+  - | 
+    mamba install -c conda-forge 
+    pip
+    setuptools>=61.0
+    versioningit~=2.0
+    pytest>=6.1.2
+    pytest-runner
+    numpy
+    plip
+    requests>=2.28.1
+    mdtraj 
+    rdkit>=2022.03.5
+    pdbfixer
+    openff-toolkit
+    openmmforcefields
+    cudatoolkit>=11.7.0
+    cuda-python>=11.7.1
+    mdanalysis>=2.3.0
+    pytest-shutil>=1.7.0
+    flask>=2.2.2
+    cairosvg
+    nglview
+    numba>=0.59.1
+    jupyter
+
+  - pip install git+https://github.com/wolberlab/OpenMMDL
+
+## str: the package name used to import the mdakit
+import_name: openmmdl
+
+## str: a specification for the range of Python versions supported by this MDAKit
+python_requires: ">=3.10"
+
+## str: a specification for the range of MDAnalysis versions supported by this MDAKit
+mdanalysis_requires: ">=2.3.0"
+
+## List(str): a list of commands to use when attempting to run the MDAKit's tests
+run_tests:
+  - git clone latest
+  - pytest openmmdl/
+
+## str: the development status of the MDAKit
+## See https://pypi.org/classifiers/ for development status classifiers.
+development_status: "Development Status :: 4 - Beta"
+
+## str: a link to the MDAKit's changelog
+changelog: https://github.com/wolberlab/OpenMMDL/blob/main/CHANGELOG.md