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Update dependancies (#144)
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* 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
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chrisjonesBSU authored Jun 20, 2024
1 parent 3017791 commit 23932e9
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Showing 5 changed files with 20 additions and 20 deletions.
12 changes: 6 additions & 6 deletions environment-dev.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -20,4 +20,4 @@ dependencies:
- nbmake
- python >=3.10, <3.12
- fresnel >=0.13.5
- cmeutils >=1.1.1
- cmeutils >=1.3
14 changes: 7 additions & 7 deletions environment.yml
Original file line number Diff line number Diff line change
@@ -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
2 changes: 1 addition & 1 deletion flowermd/__version__.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
VERSION = (1, 3, 0)
VERSION = (1, 4, 0)

__version__ = ".".join(map(str, VERSION))
10 changes: 5 additions & 5 deletions flowermd/tests/base/test_molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -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(
Expand All @@ -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):
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2 changes: 1 addition & 1 deletion setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -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?
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