Update dependancies (#144)

* update versions of dependancies

* update env

* change labels used in tests

* pin numpy, 2.0 is coming soon

* update up version in __version__.py

* add python 3.12 to test matrix

* remove python 3.12, not supported by latest gmso release

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

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

flowermd/__version__.py

@@ -1,3 +1,3 @@
-VERSION = (1, 3, 0)
+VERSION = (1, 4, 0)
 
 __version__ = ".".join(map(str, VERSION))

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):

setup.py

@@ -12,7 +12,7 @@
 URL = "https://github.com/cmelab/flowerMD"
 EMAIL = "[email protected]"
 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?