diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index bad63e051..ef44c6039 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -113,22 +113,9 @@ jobs: uses: mamba-org/setup-micromamba@v2 with: environment-file: environment-dev.yml - create-args: python=3.12 - - - name: Clone Foyer and GMSO - run: | - git clone https://github.com/mosdef-hub/foyer.git - git clone https://github.com/mosdef-hub/gmso.git - - - name: Update Environment with foyer/gmso Dependencies - run: | - micromamba update --name mbuild-dev --file foyer/environment.yml - micromamba update --name mbuild-dev --file gmso/environment.yml - name: Install Packages from Source run: | - pip install -e foyer - pip install -e gmso pip install -e . - name: Run Bleeding Edge Tests diff --git a/environment-dev.yml b/environment-dev.yml index 42591309f..cdc936339 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -2,32 +2,39 @@ name: mbuild-dev channels: - conda-forge dependencies: - - bump2version - - codecov - - ele - - gmso>=0.9.0 - - foyer>=0.11.0 - - freud>=2.0.0 - - garnett>=0.7.1 - - gsd>=2.9 - - hoomd>=3 - - intermol - - mdtraj - - networkx - - nglview>=3 + - python=3.12 + - boltons - numpy=1.26.4 - - openbabel>=3 - - packmol>=20 - - parmed>=3.4.3 - - pip - - pre-commit - - py3Dmol - - pycifrw + - sympy + - unyt>=2.9.5 + - boltons + - lark>=1.2 + - lxml + - pydantic>=2 + - networkx - pytest - - pytest-azurepipelines + - openbabel>=3.0.0 + - openmm + - gsd>=2.9 + - parmed>=3.4.3 + - packmol>=18 - pytest-cov - - python>=3.8 - rdkit>=2021 + - requests - scipy - treelib + - codecov + - bump2version + - matplotlib + - ipywidgets + - ele>=0.2.0 + - pre-commit + - pandas + - symengine + - python-symengine + - hoomd>=4.0,<5.0 - importlib_resources + - pip: + - git+https://github.com/mosdef-hub/gmso.git@main + - git+https://github.com/mosdef-hub/foyer.git@main + - git+https://github.com/mosdef-hub/forcefield-utilities.git@main diff --git a/pyproject.toml b/pyproject.toml index 2965f6781..9d51a1c21 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["setuptools>=61.2", "versioningit"] +requires = ["setuptools>=61.2"] build-backend = "setuptools.build_meta" [project] @@ -43,22 +43,12 @@ find = {namespaces = false} [tool.setuptools.package-data] mbuild = ['"utils/**"', '"lib/**"'] +[tool.setuptools.dynamic] +version = {attr = "mbuild.__version__"} + [project.entry-points."mbuild.plugins"] Alkane = "mbuild.lib.recipes.alkane:Alkane" Monolayer = "mbuild.lib.recipes.monolayer:Monolayer" Polymer = "mbuild.lib.recipes.polymer:Polymer" SilicaInterface = "mbuild.lib.recipes.silica_interface:SilicaInterface" TiledCompound = "mbuild.lib.recipes.tiled_compound:TiledCompound" - -[tool.versioningit] -default-version = "1+unknown" - -[tool.versioningit.format] -distance = "{base_version}+{distance}.{vcs}{rev}" -dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" -distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty" - -[tool.versioningit.vcs] -method = "git" -match = ["*"] -default-tag = "0.0.0"