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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Mar 3, 2025
1 parent c7cd328 commit 1bce520
Showing 1 changed file with 7 additions and 8 deletions.
15 changes: 7 additions & 8 deletions flowermd/tests/library/test_systems.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,6 @@
)
from flowermd.tests import BaseTest


Class TestSystems(BaseTest):
'''
#test long chain,short chain,AA
Expand All @@ -26,17 +25,17 @@ def test_single_chain(self, polyethylene):
r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True
)
polyethylene_long = polyethylene(lengths=150, num_mols=1)
long_system = SingleChainSystem(
molecules=[polyethylene]
)
long_system.apply_forcefield(
r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True
)
)
#add assert for success in system being built
#test CG chain
def test_single_chain_cg(self, polyethylene):
cg_chain = LJChain(lengths=15, num_mols=1)
Expand All @@ -45,21 +44,21 @@ def test_single_chain_cg(self, polyethylene):
)
system.apply_forcefield(
r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True
)
)
assert system.n_mol_types == 1
assert len(system.all_molecules) == len(polyethylene.molecules)
assert len(system.hoomd_forcefield) > 0
assert system.n_particles == system.hoomd_snapshot.particles.N
#test buffer <= 1.0 breaks
def test_single_chain_buffer(self):
cg_chain = LJChain(lengths=15, num_mols=1)
system = SingleChainSystem(
molecules=[cg_chain], buffer=0.8
)
#add assert for break
#test num_mols > 1 breaks
def test_single_chain_mols(self):
cg_chain = LJChain(lengths=15, num_mols=3)
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