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Fix the argument order of Structure.to in the solver tests #84

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Merged
k-yoshimi merged 1 commit into from
Aug 17, 2026
Merged

Fix the argument order of Structure.to in the solver tests #84

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5 changes: 4 additions & 1 deletion tests/test_aenet.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,10 @@ def test_create_solver(self):

def test_get_results(self):
res = self.solver.output.get_results(self.datadir)
res.structure.to("POSCAR", os.path.join(self.workdir, "pos.vasp"))
written = os.path.join(self.workdir, "pos.vasp")
res.structure.to(fmt="POSCAR", filename=written)
# guards the argument order: a swapped call writes ./POSCAR instead
self.assertTrue(os.path.exists(written))
ref = Structure.from_file(os.path.join(self.datadir, "..", "pos.vasp"))
ref_energy = -395.21023888
self.assertTrue(res.structure.matches(ref))
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5 changes: 4 additions & 1 deletion tests/test_openmx.py
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,10 @@ def test_create_solver(self):
def test_get_results(self):
self.solver.input.from_directory(os.path.join(self.datadir, "baseinput"))
res = self.solver.output.get_results(os.path.join(self.datadir, "output"))
res.structure.to("POSCAR", os.path.join(self.workdir, "pos.vasp"))
written = os.path.join(self.workdir, "pos.vasp")
res.structure.to(fmt="POSCAR", filename=written)
# guards the argument order: a swapped call writes ./POSCAR instead
self.assertTrue(os.path.exists(written))
ref = Structure.from_file(os.path.join(self.datadir, "..", "pos.vasp"))
ref_energy = -119.28626359359154
self.assertTrue(res.structure.matches(ref))
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5 changes: 4 additions & 1 deletion tests/test_qe.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,10 @@ def test_create_solver(self):

def test_get_results(self):
res = self.solver.output.get_results(self.datadir)
res.structure.to("POSCAR", os.path.join(self.workdir, "pos.vasp"))
written = os.path.join(self.workdir, "pos.vasp")
res.structure.to(fmt="POSCAR", filename=written)
# guards the argument order: a swapped call writes ./POSCAR instead
self.assertTrue(os.path.exists(written))
ref = Structure.from_file(os.path.join(self.datadir, "..", "pos.vasp"))
ref_energy = -1039.9018832347706
self.assertTrue(res.structure.matches(ref))
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5 changes: 4 additions & 1 deletion tests/test_vasp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,10 @@ def test_create_solver(self):
def test_get_results(self):
os.utime(os.path.join(self.datadir, "output", "OSZICAR"))
res = self.solver.output.get_results(os.path.join(self.datadir, "output"))
res.structure.to("POSCAR", os.path.join(self.workdir, "pos.vasp"))
written = os.path.join(self.workdir, "pos.vasp")
res.structure.to(fmt="POSCAR", filename=written)
# guards the argument order: a swapped call writes ./POSCAR instead
self.assertTrue(os.path.exists(written))
ref = Structure.from_file(os.path.join(self.datadir, "..", "pos.vasp"))
ref_energy = 0.54083824
self.assertTrue(np.isclose(res.energy, ref_energy))
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