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add tests for lammps_eval() and its python counterpart

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Axel Kohlmeyer
2025-01-12 14:49:07 -05:00
parent dce1231052
commit 85dec585a6
3 changed files with 59 additions and 1 deletions
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21
unittest/python/python-commands.py
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@ -538,6 +538,27 @@ create_atoms 1 single &
expanded = self.lmp.expand("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
self.assertEqual(expanded, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
def test_eval(self):
self.lmp.commands_string(
"""region box1 block 0 10 0 5 -0.5 0.5
lattice fcc 0.8
create_box 1 box1
create_atoms 1 box
mass * 1.0
pair_style lj/cut 4.0
pair_coeff * * 1.0 1.0
variable t equal 15.0
velocity all create 1.5 532656
fix 1 all nve
run 0 post no""")
self.lmp.command("variable one index 1 2 3 4")
self.lmp.command("variable two equal 2")
self.assertEqual(self.lmp.eval("4+5"), 9.0)
self.assertEqual(self.lmp.eval("v_one / 2.0"), 0.5)
self.assertEqual(self.lmp.eval("count(all)"), 36.0)
self.assertEqual(self.lmp.eval("pe"), -3.9848867644689534)
def test_get_thermo(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")