1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
|
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_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_USER-OMP']:
if self.cmake_cache['BUILD_OMP']:
self.assertIn('openmp',settings['USER-OMP']['api'])
else:
self.assertIn('serial',settings['USER-OMP']['api'])
self.assertIn('double',settings['USER-OMP']['precision'])
if self.cmake_cache['PKG_USER-INTEL']:
if 'LMP_INTEL_OFFLOAD' in self.cmake_cache.keys():
self.assertIn('phi',settings['USER-INTEL']['api'])
elif self.cmake_cache['BUILD_OMP']:
self.assertIn('openmp',settings['USER-INTEL']['api'])
else:
self.assertIn('serial',settings['USER-INTEL']['api'])
self.assertIn('double',settings['USER-INTEL']['precision'])
self.assertIn('mixed',settings['USER-INTEL']['precision'])
self.assertIn('single',settings['USER-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 __name__ == "__main__":
unittest.main()
|
