diff --git a/mdakits/mdsapt/metadata.yaml b/mdakits/mdsapt/metadata.yaml index fdb49ab9..7d23b8e2 100644 --- a/mdakits/mdsapt/metadata.yaml +++ b/mdakits/mdsapt/metadata.yaml @@ -9,6 +9,7 @@ authors: ## List(str): a list of maintainers maintainers: - Alia Lescoulie + - Astrid Yu - Ashley Ringer McDonald ## str: a free form description of the mdakit description: @@ -32,13 +33,13 @@ documentation_type: UserGuide + API ## release of the code. Note: only one installation method can currently ## be defined. We suggest using conda/mamba where possible. install: - - mamba install -c psi4/label/dev -c conda-forge mdsapt + - mamba install -c conda-forge mdsapt ## List(str): a list of commands to use when installing the mdakit from its ## source code. src_install: # required dependencies from environment.yaml - - mamba install -c psi4 -c conda-forge -c defaults "psi4>=1.6.1,<1.7" click numpy openmm pandas pdbfixer pytest pydantic pytest-cov pyyaml rdkit - - pip install git+https://github.com/calpolyccg/MDSAPT@master + mamba install -c conda-forge psi4 >= 1.9.1, mdanalysis >=2.7.0, rdkit >=2023.09.5, openmm >=8.1.1, pdbfixer >=1.9, numpy, click, pandas, pyarrow, pyyaml + pip install git+https://github.com/calpolyccg/MDSAPT@master ## str: the package name used to import the mdakit import_name: mdsapt ## str: a specification for the range of Python versions supported by this MDAKit @@ -51,8 +52,8 @@ run_tests: - pytest -v ./mdsapt/tests ## List(str): a list of commands to use to install the necessary dependencies required ## to run the MDAKit's tests -test_dependencies: -project_org: calpolyccg +test_dependencies: pytest pytest-cov +project_org: Cal Poly Computational Chemistry Group ## str: the development status of the MDAKit development_status: Mature ## List(str) a list of publications to cite when using the MDAKit