diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index f0529b660..383ca6bdc 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -19,7 +19,7 @@ jobs: fail-fast: false matrix: os: [macOS-latest, ubuntu-latest, windows-latest] - python-version: ["3.8", "3.9"] + python-version: ["3.8", "3.9", "3.10", "3.11"] exclude: - os: windows-latest python-version: 3.8 diff --git a/environment-dev-win.yml b/environment-dev-win.yml index 5f9ccfa8e..39185af09 100644 --- a/environment-dev-win.yml +++ b/environment-dev-win.yml @@ -25,7 +25,7 @@ dependencies: - pycifrw - pytest - pytest-cov - - python<3.10 + - python>=3.8 - rdkit>=2021 - scipy - treelib diff --git a/environment-dev.yml b/environment-dev.yml index 3e800e08a..8aa8dae99 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -10,7 +10,7 @@ dependencies: - freud>=2.0.0 - garnett>=0.7.1 - gsd>=2 - - hoomd=2.9.6 + - hoomd>=3 - intermol - mdtraj - networkx @@ -27,7 +27,7 @@ dependencies: - pytest - pytest-azurepipelines - pytest-cov - - python<3.10 + - python>=3.8 - rdkit>=2021 - scipy - treelib diff --git a/environment.yml b/environment.yml index 2aa6fa8fd..c6424ea2a 100644 --- a/environment.yml +++ b/environment.yml @@ -7,7 +7,7 @@ dependencies: - packmol>=18 - gmso>=0.9.0 - parmed>=3.4.3 - - python<3.10 + - python>=3.8 - rdkit>=2021 - scipy - networkx diff --git a/mbuild/lib/recipes/alkane.py b/mbuild/lib/recipes/alkane.py index 0d168cf7e..33509e01b 100644 --- a/mbuild/lib/recipes/alkane.py +++ b/mbuild/lib/recipes/alkane.py @@ -23,6 +23,7 @@ def __init__(self, n=3, cap_front=True, cap_end=True): if n < 1: raise ValueError("n must be 1 or more") super(Alkane, self).__init__() + from mbuild.lib.recipes import Polymer # Handle the case of Methane and Ethane separately if n < 3: @@ -64,7 +65,7 @@ def __init__(self, n=3, cap_front=True, cap_end=True): ) self.add(chain["up"], "up", containment=False) else: - chain = mb.recipes.Polymer(monomers=[CH2()]) + chain = Polymer(monomers=[CH2()]) chain.build(2, add_hydrogens=False) self.add(chain, "chain") self.add(chain["down"], "down", containment=False) @@ -81,7 +82,7 @@ def __init__(self, n=3, cap_front=True, cap_end=True): n -= 1 end_groups[1] = CH3() - chain = mb.recipes.Polymer(monomers=[CH2()], end_groups=end_groups) + chain = Polymer(monomers=[CH2()], end_groups=end_groups) chain.build(n, add_hydrogens=False) self.add(chain, "chain") if not cap_front: