def test_reproduce_2D_example():
"""
Testing Reproducing examples/propanol-2d
"""
from torsiondrive import launch
this_file_folder = os.path.dirname(os.path.realpath(__file__))
example_path = os.path.join(this_file_folder, '..', '..', 'examples')
os.chdir(example_path)
subprocess.call('tar zxf propanol-2d.tar.gz', shell=True)
# reproduce qchem work_queue geomeTRIC
os.chdir('propanol-2d/work_queue_qchem_geomeTRIC')
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -e qchem -g 15 --zero_based_numbering -v'.split(
)
launch.main()
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
os.chdir(example_path)
# reproduce qchem work_queue native_opt
os.chdir('propanol-2d/work_queue_qchem_native_opt')
shutil.copy('scan.xyz', 'orig_scan.xyz')
shutil.copy('scan.xyz', 'orig_scan.xyz')
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -e qchem -g 15 --native_opt --zero_based_numbering -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
os.chdir(example_path)
def test_reproduce_energy_upper_limit_example(example_path):
"""
Testing Reproducing examples/extra_constraints
"""
from torsiondrive import launch
os.chdir(example_path)
os.chdir('energy_upper_limit')
# reproduce ring example
os.chdir('limit_ring_0.05')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
with open('run_command') as f:
sys.argv = f.read().split()
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
os.chdir('..')
# reproduce ring example
os.chdir('limit_flexible_0.01')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
with open('run_command') as f:
sys.argv = f.read().split()
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
def test_reproduce_2D_example(example_path):
"""
Testing Reproducing examples/propanol-2d
"""
from torsiondrive import launch
# reproduce qchem work_queue geomeTRIC
os.chdir(example_path)
os.chdir('propanol-2d/work_queue_qchem_geomeTRIC')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -e qchem -g 15 -v'.split(
)
launch.main()
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
# reproduce qchem work_queue native_opt
os.chdir(example_path)
os.chdir('propanol-2d/work_queue_qchem_native_opt')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -e qchem -g 15 --native_opt -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
def test_reproduce_energy_upper_limit_example(example_path):
"""
Testing Reproducing examples/extra_constraints
"""
from torsiondrive import launch
os.chdir(example_path)
os.chdir('energy_upper_limit')
# reproduce ring example
os.chdir('limit_ring_0.05')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch run.in dihedrals.txt -e terachem -g 15 --energy_upper_limit 0.05 -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
os.chdir('..')
# reproduce ring example
os.chdir('limit_flexible_0.01')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch run.in dihedrals.txt -e terachem -g 10 --energy_upper_limit 0.01 -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
def test_reproduce_2D_example(example_path):
"""
Testing Reproducing examples/propanol-2d
"""
from torsiondrive import launch
# reproduce psi4 work_queue geomeTRIC
os.chdir(example_path)
os.chdir('propanol-2d')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
with open('run_command') as f:
sys.argv = f.read().split()
launch.main()
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
def test_reproduce_extra_constraints_example(example_path):
"""
Testing Reproducing examples/extra_constraints
"""
from torsiondrive import launch
os.chdir(example_path)
os.chdir('extra_constraints')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -g 15 -e qchem -c constraints.txt -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')
def test_reproduce_range_limit_split_example(example_path):
"""
Testing Reproducing examples/range_limited_split
"""
from torsiondrive import launch
# reproduce qchem work_queue geomeTRIC
os.chdir(example_path)
os.chdir('range_limited')
subprocess.run('tar zxf opt_tmp.tar.gz', shell=True, check=True)
shutil.copy('scan.xyz', 'orig_scan.xyz')
argv = sys.argv[:]
sys.argv = 'torsiondrive-launch qc.in dihedrals.txt -g 15 30 -e qchem -v'.split(
)
launch.main()
sys.argv = argv
assert filecmp.cmp('scan.xyz', 'orig_scan.xyz')