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import sys,os,unittest
from lammps import lammps
class PythonCapabilities(unittest.TestCase):
def setUp(self):
machine = None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
self.lmp = lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo','screen'])
if 'LAMMPS_CMAKE_CACHE' in os.environ:
self.cmake_cache = {}
with open(os.environ['LAMMPS_CMAKE_CACHE'], 'r') as f:
for line in f:
line = line.strip()
if not line or line.startswith('#') or line.startswith('//'): continue
parts = line.split('=')
key, value_type = parts[0].split(':')
if value_type == "UNINITIALIZED": continue
if value_type == "INTERNAL": continue
if len(parts) > 1:
value = parts[1]
if value_type == "BOOL":
value = (value.upper() == "ON") or (value.upper() == "YES") or (value == "1")
else:
value = None
self.cmake_cache[key] = value
def tearDown(self):
del self.lmp
def test_version(self):
self.assertGreaterEqual(self.lmp.version(), 20200824)
def test_os_info(self):
import platform
system = platform.system()
osinfo = self.lmp.get_os_info()
self.assertEqual(osinfo.find(system),0)
def test_has_gzip_support(self):
self.assertEqual(self.lmp.has_gzip_support, self.cmake_cache['WITH_GZIP'])
def test_has_png_support(self):
self.assertEqual(self.lmp.has_png_support, self.cmake_cache['WITH_PNG'])
def test_has_jpeg_support(self):
self.assertEqual(self.lmp.has_jpeg_support, self.cmake_cache['WITH_JPEG'])
def test_has_ffmpeg_support(self):
self.assertEqual(self.lmp.has_ffmpeg_support, self.cmake_cache['WITH_FFMPEG'])
def test_installed_packages(self):
installed_packages = self.lmp.installed_packages
selected_packages = [key[4:] for key in self.cmake_cache.keys() if not key.startswith('PKG_CONFIG') and key.startswith('PKG_') and self.cmake_cache[key]]
for pkg in selected_packages:
self.assertIn(pkg, installed_packages)
def test_has_style(self):
self.assertTrue(self.lmp.has_style('pair', 'lj/cut'))
self.assertFalse(self.lmp.has_style('pair', 'lennard_jones'))
def test_available_styles(self):
pairs = self.lmp.available_styles('pair')
self.assertIn('lj/cut', pairs)
def test_has_id(self):
self.lmp.command('fix charge all property/atom q ghost yes')
self.lmp.command('region box block 0 1 0 1 0 1')
self.lmp.command('create_box 1 box')
self.lmp.command('group none empty')
self.lmp.command('variable test index 1')
self.assertTrue(self.lmp.has_id('compute', 'thermo_temp'))
self.assertTrue(self.lmp.has_id('compute', 'thermo_press'))
self.assertTrue(self.lmp.has_id('compute', 'thermo_pe'))
self.assertFalse(self.lmp.has_id('compute', 'xxx'))
self.assertFalse(self.lmp.has_id('dump', 'xxx'))
self.assertTrue(self.lmp.has_id('fix', 'charge'))
self.assertFalse(self.lmp.has_id('fix', 'xxx'))
self.assertTrue(self.lmp.has_id('group', 'all'))
self.assertTrue(self.lmp.has_id('group', 'none'))
self.assertFalse(self.lmp.has_id('group', 'xxx'))
self.assertTrue(self.lmp.has_id('region', 'box'))
self.assertFalse(self.lmp.has_id('region', 'xxx'))
self.assertTrue(self.lmp.has_id('variable', 'test'))
self.assertFalse(self.lmp.has_id('variable', 'xxx'))
def test_available_id(self):
self.lmp.command('fix charge all property/atom q ghost yes')
self.lmp.command('region box block 0 1 0 1 0 1')
self.lmp.command('create_box 1 box')
self.lmp.command('group none empty')
self.lmp.command('variable test index 1')
ids = self.lmp.available_ids('compute')
self.assertIn('thermo_pe', ids)
self.assertEqual(len(ids),3)
ids = self.lmp.available_ids('dump')
self.assertEqual(len(ids),0)
ids = self.lmp.available_ids('fix')
self.assertIn('charge', ids)
self.assertEqual(len(ids),1)
ids = self.lmp.available_ids('group')
self.assertIn('none', ids)
self.assertEqual(len(ids),2)
ids = self.lmp.available_ids('molecule')
self.assertEqual(len(ids),0)
ids = self.lmp.available_ids('region')
self.assertIn('box', ids)
self.assertEqual(len(ids),1)
ids = self.lmp.available_ids('variable')
self.assertIn('test', ids)
self.assertEqual(len(ids),1)
def test_is_running(self):
self.assertFalse(self.lmp.is_running)
def test_force_timeout(self):
self.lmp.command('region box block 0 1 0 1 0 1')
self.lmp.command('create_box 1 box')
self.lmp.command('mass * 1.0')
self.lmp.command('run 10')
self.assertEqual(self.lmp.extract_global('ntimestep'),10)
self.lmp.force_timeout()
self.lmp.command('run 10')
self.assertEqual(self.lmp.extract_global('ntimestep'),10)
self.lmp.command('timer timeout off')
self.lmp.command('run 10')
self.assertEqual(self.lmp.extract_global('ntimestep'),20)
def test_accelerator_config(self):
settings = self.lmp.accelerator_config
if self.cmake_cache['PKG_OPENMP']:
if self.cmake_cache['BUILD_OMP']:
self.assertIn('openmp',settings['OPENMP']['api'])
else:
self.assertIn('serial',settings['OPENMP']['api'])
self.assertIn('double',settings['OPENMP']['precision'])
if self.cmake_cache['PKG_INTEL']:
if 'LMP_INTEL_OFFLOAD' in self.cmake_cache.keys():
self.assertIn('phi',settings['INTEL']['api'])
elif self.cmake_cache['BUILD_OMP']:
self.assertIn('openmp',settings['INTEL']['api'])
else:
self.assertIn('serial',settings['INTEL']['api'])
self.assertIn('double',settings['INTEL']['precision'])
self.assertIn('mixed',settings['INTEL']['precision'])
self.assertIn('single',settings['INTEL']['precision'])
if self.cmake_cache['PKG_GPU']:
if self.cmake_cache['GPU_API'].lower() == 'opencl':
self.assertIn('opencl',settings['GPU']['api'])
if self.cmake_cache['GPU_API'].lower() == 'cuda':
self.assertIn('cuda',settings['GPU']['api'])
if self.cmake_cache['GPU_API'].lower() == 'hip':
self.assertIn('hip',settings['GPU']['api'])
if self.cmake_cache['GPU_PREC'].lower() == 'double':
self.assertIn('double',settings['GPU']['precision'])
if self.cmake_cache['GPU_PREC'].lower() == 'mixed':
self.assertIn('mixed',settings['GPU']['precision'])
if self.cmake_cache['GPU_PREC'].lower() == 'single':
self.assertIn('single',settings['GPU']['precision'])
if self.cmake_cache['PKG_KOKKOS']:
if 'Kokkos_ENABLE_OPENMP' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_OPENMP']:
self.assertIn('openmp',settings['KOKKOS']['api'])
if 'Kokkos_ENABLE_SERIAL' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_SERIAL']:
self.assertIn('serial',settings['KOKKOS']['api'])
self.assertIn('double',settings['KOKKOS']['precision'])
def test_gpu_device(self):
info = self.lmp.get_gpu_device_info()
if self.lmp.has_gpu_device:
self.assertTrue(info)
self.assertGreaterEqual(info.find("Device"),0)
else:
self.assertFalse(info)
if __name__ == "__main__":
unittest.main()
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