diff --git a/environment-dev.yml b/environment-dev.yml index 473c87a2..3285b1f1 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -4,13 +4,13 @@ channels: dependencies: - foyer >=0.12.0 - fresnel - - freud >=2.13.1 - - gmso >=0.11.2 + - freud >=3.0 + - gmso >=0.12.0 - gsd >=3.0 - - grits=0.4.1 - - hoomd=4.3 + - grits >=0.5.0 + - hoomd >=4.5 - mbuild >=0.17.0 - - numpy + - numpy <2.0 - openbabel >=3 - pip - pre-commit @@ -20,4 +20,4 @@ dependencies: - nbmake - python >=3.10, <3.12 - fresnel >=0.13.5 - - cmeutils >=1.1.1 + - cmeutils >=1.3 diff --git a/environment.yml b/environment.yml index 52d62117..3bd46996 100644 --- a/environment.yml +++ b/environment.yml @@ -1,19 +1,19 @@ -name: flowermd +name: flowermd-dev channels: - conda-forge dependencies: - foyer >=0.12.0 - fresnel - - freud >=2.13.1 - - gmso >=0.11.2 + - freud >=3.0 + - gmso >=0.12.0 - gsd >=3.0 - - hoomd=4.3 + - grits >=0.5.0 + - hoomd >=4.5 - mbuild >=0.17.0 - - numpy + - numpy <2.0 - openbabel >=3 - pip - py3Dmol - python >=3.10, <3.12 - fresnel >=0.13.5 - - cmeutils >=1.1.1 - - grits =0.4.1 + - cmeutils >=1.3 diff --git a/flowermd/__version__.py b/flowermd/__version__.py index 553ce3ca..6fbb7f6c 100644 --- a/flowermd/__version__.py +++ b/flowermd/__version__.py @@ -1,3 +1,3 @@ -VERSION = (1, 3, 0) +VERSION = (1, 4, 0) __version__ = ".".join(map(str, VERSION)) diff --git a/flowermd/tests/base/test_molecule.py b/flowermd/tests/base/test_molecule.py index 38c3b015..a78ccbc6 100644 --- a/flowermd/tests/base/test_molecule.py +++ b/flowermd/tests/base/test_molecule.py @@ -207,8 +207,8 @@ def test_polymer_different_chain_lengths(self, dimethylether_smiles): bond_orientation=[None, None], ) assert polymer.n_particles == 53 - assert len(polymer.molecules[0].labels["monomer"]) == 3 - assert len(polymer.molecules[1].labels["monomer"]) == 4 + assert len(polymer.molecules[0].labels["Compound"]) == 3 + assert len(polymer.molecules[1].labels["Compound"]) == 4 def test_polymer_different_num_mol(self, dimethylether_smiles): polymer = Polymer( @@ -220,9 +220,9 @@ def test_polymer_different_num_mol(self, dimethylether_smiles): bond_orientation=[None, None], ) assert polymer.n_particles == 55 - assert len(polymer.molecules[0].labels["monomer"]) == 3 - assert len(polymer.molecules[1].labels["monomer"]) == 2 - assert len(polymer.molecules[2].labels["monomer"]) == 2 + assert len(polymer.molecules[0].labels["Compound"]) == 3 + assert len(polymer.molecules[1].labels["Compound"]) == 2 + assert len(polymer.molecules[2].labels["Compound"]) == 2 def test_polymer_unequal_num_mol_length(self, dimethylether_smiles): with pytest.raises(ValueError): diff --git a/setup.py b/setup.py index cd3f223a..7369f8ab 100644 --- a/setup.py +++ b/setup.py @@ -12,7 +12,7 @@ URL = "https://github.com/cmelab/flowerMD" EMAIL = "chrisjones4@u.boisestate.edu" AUTHOR = "CME Lab" -REQUIRES_PYTHON = ">=3.9.0" +REQUIRES_PYTHON = ">=3.10.0" VERSION = None # What packages are required for this module to be executed?