def test_allene_logall_single_parse(self):
with open('testfiles/out_testdir/allene/dd_data_nm/gwp1_V1/gwp1_V1_dd_data_nm.logall') as f:
data = f.read()
all_out, _ = ParseLogAll.parse(data)
with open('testfiles/out_testdir/allene/dd_data_nm/gwp2_V1/gwp2_V1_dd_data_nm.logall') as f:
data = f.read()
all_out, _ = ParseLogAll.parse(data)
def test_pullall_gly_full(self):
data = ParseLogAll.I_ImportLogalls('testfiles/out_testdir/glycine/dd_data_nm', 15, print_steps=False)
def test_pullall_gly_partial_minq(self):
data = ParseLogAll.I_ImportLogalls('testfiles/out_testdir/glycine/dd_data_nm', 15,
step_lim=3,
print_steps=False,
quantities=['xyz', 'an', 'am'])
def test_pullall_gly_partial_allq(self):
data = ParseLogAll.I_ImportLogalls('testfiles/out_testdir/glycine/dd_data_nm', 15,
step_lim=3,
print_steps=False,
quantities=['xyz', 'ci', 'csf', 'mq', 'sd', 'dp', 'an', 'am', 'fo', 'maxf', 'rmsf', 'case', 'casde'])
q_inp_data_2 = QuanticsParsers.parse_input(data2)
print(f'QINP file 2 parsed OK')
# Quick check that the output path exists
datadir1 = os.path.join(os.path.dirname(dir1), q_inp_data_1['data'])
print(datadir1)
assert (os.path.exists(datadir1))
datadir2 = os.path.join(os.path.dirname(dir2), q_inp_data_2['data'])
print(datadir2)
# Load in all GWP logalls
print('Parsing data 1')
data_gwpx1 = ParseLogAll.I_ImportLogalls(
datadir1,
q_inp_data_1['ngwp'],
quantities=['case', 'ci', 'csf', 'fo'],
fname='gwp{}_V1_gaussian_data.logall')
print('Parsing data 2')
data_gwpx2 = ParseLogAll.I_ImportLogalls(
datadir2,
q_inp_data_2['ngwp'],
quantities=['case', 'ci', 'csf', 'fo'],
fname='gwp{}_V1_gaussian_data.logall')
# Do the comparisons
state = 0
print('Compare CAS Energy')
state += compare(data_gwpx1['case'], data_gwpx2['case'])
print('Compare adibatic populations')
state += compare(data_gwpx1['adiabats'], data_gwpx2['adiabats'])
with open(qoutf, 'r') as f:
data = f.read()
q_out_data = QuanticsParsers.parse_output(data)
if STEPLIMS != None:
q_out_data = q_out_data[:
STEPLIMS] # Truncate the quantics log if necessary
times = np.array([x['time'] for x in q_out_data])
gwp_sf = np.array([x['GGP'] for x in q_out_data])
gwp_sf /= 10 # Sum up to 10 - not 1
print(f'QOUT file parsed')
# Load in all GWP logalls
tasks = ['an', 'am'] + args.tasks
data_gwpx = ParseLogAll.I_ImportLogalls(datadir,
q_inp_data['ngwp'],
step_lim=STEPLIMS,
quantities=tasks,
fname='gwp{}_V1_' +
q_inp_data['data'] + '.logall')
nsteps = data_gwpx['steps']
assert (nsteps == len(q_out_data))
# Check against manifest
if manifest != None:
try:
assert (nsteps == manifest['steps'])
except:
raise Exception(
'Conflicting step numbers in script/manifest! Run with --redo to rebuild'
)
else:
manifest = {'steps': nsteps}