50 lines
1.5 KiB
Python
50 lines
1.5 KiB
Python
import sys,os,unittest
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from lammps import PyLammps
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class PythonPyLammps(unittest.TestCase):
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def setUp(self):
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machine = None
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if 'LAMMPS_MACHINE_NAME' in os.environ:
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machine=os.environ['LAMMPS_MACHINE_NAME']
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self.pylmp = PyLammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo','screen'])
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if 'LAMMPS_CMAKE_CACHE' in os.environ:
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self.cmake_cache = {}
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with open(os.environ['LAMMPS_CMAKE_CACHE'], 'r') as f:
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for line in f:
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line = line.strip()
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if not line or line.startswith('#') or line.startswith('//'): continue
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parts = line.split('=')
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key, value_type = parts[0].split(':')
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if len(parts) > 1:
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value = parts[1]
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if value_type == "BOOL":
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value = (value.upper() == "ON")
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else:
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value = None
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self.cmake_cache[key] = value
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def tearDown(self):
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self.pylmp.close()
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del self.pylmp
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def test_version(self):
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self.assertGreaterEqual(self.pylmp.version(), 20200824)
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def test_create_box(self):
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self.pylmp.region("box block", 0, 2, 0, 2, 0, 2)
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self.pylmp.create_box(1, "box")
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x = [
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1.0, 1.0, 1.0,
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1.0, 1.0, 1.5
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]
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types = [1, 1]
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self.assertEqual(self.pylmp.lmp.create_atoms(2, id=None, type=types, x=x), 2)
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if __name__ == "__main__":
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unittest.main()
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