def test_no_change(self, sub_script_path_cpt):
orig_lines = open(sub_script_path_cpt, 'r').readlines()
from paratemp.sim_setup.para_temp_setup import \
_add_cpt_to_sub_script as acpt
acpt(sub_script_path_cpt, 'checkpoint_test')
new_lines = open(sub_script_path_cpt, 'r').readlines()
for line in new_lines:
if 'mpirun' in line:
md_line = line
break
else:
raise ValueError('Could not find "mpirun" line')
assert 'checkpoint_test' not in md_line
assert not len(set(new_lines) - set(orig_lines))
def test_comment_line(self, sub_script_path):
orig_lines = open(sub_script_path, 'r').readlines()
from paratemp.sim_setup.para_temp_setup import \
_add_cpt_to_sub_script as acpt
acpt(sub_script_path, 'checkpoint_test')
new_lines = open(sub_script_path, 'r').readlines()
for line in new_lines:
if 'comment' in line:
new_comm_line = line
break
else:
raise ValueError('Could not find "comment" line')
for line in orig_lines:
if 'comment' in line:
orig_comm_line = line
break
else:
raise ValueError('Could not find "comment" line')
assert orig_comm_line == new_comm_line
def test_raises_value_error(self, tmpdir):
from paratemp.sim_setup.para_temp_setup import \
_add_cpt_to_sub_script as acpt
test_sub = tmpdir.join('test.sub').ensure()
with pytest.raises(ValueError, match='Could not find GROMACS mdrun'):
acpt(str(test_sub), 'checkpoint_test')