def get_test_info():
if len(test_info) == 0:
import os
tpath = testing.setup_unit_test_output_directory('qmca', 'test_qmca')
exe = testing.executable_path('qmca')
dirs = ['diamond_gamma', 'diamond_twist']
for dir in dirs:
qa_files_path = testing.unit_test_file_path(
'qmcpack_analyzer', dir)
command = 'rsync -a {} {}'.format(qa_files_path, tpath)
out, err, rc = execute(command)
assert (rc == 0)
data_path = os.path.join(tpath, dir)
assert (os.path.exists(data_path))
#end for
paths = dict(
vmc='diamond_gamma/vmc',
opt='diamond_gamma/opt',
dmc='diamond_gamma/dmc',
vmc_twist='diamond_twist/vmc',
multi='diamond_gamma',
)
test_info['tpath'] = tpath
test_info['exe'] = exe
for name, path in paths.items():
directories[name] = os.path.join(tpath, path)
def test_fit():
import os
tpath = testing.setup_unit_test_output_directory('qmc_fit', 'test_fit')
exe = testing.executable_path('qmc-fit')
qa_files_path = testing.unit_test_file_path('qmcpack_analyzer',
'diamond_gamma/dmc')
command = 'rsync -a {} {}'.format(qa_files_path, tpath)
out, err, rc = execute(command)
assert (rc == 0)
dmc_path = os.path.join(tpath, 'dmc')
dmc_infile = os.path.join(dmc_path, 'dmc.in.xml')
assert (os.path.exists(dmc_infile))
command = "{} ts --noplot -e 10 -s 1 -t '0.02 0.01 0.005' {}/*scalar*".format(
exe, dmc_path)
out, err, rc = execute(command)
out_ref = '''
fit function : linear
fitted formula: (-10.5271 +/- 0.0021) + (-0.28 +/- 0.17)*t
intercept : -10.5271 +/- 0.0021 Ha
'''
def process_text(t):
return t.replace('(', ' ( ').replace(')', ' ) ')
#end def process_text
out = process_text(out)
out_ref = process_text(out_ref)
assert (text_eq(out, out_ref, atol=1e-2, rtol=1e-2))
def test_density():
import os
tpath = testing.setup_unit_test_output_directory('qdens','test_density')
exe = testing.executable_path('qdens')
qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/dmc')
command = 'rsync -a {} {}'.format(qa_files_path,tpath)
out,err,rc = execute(command)
assert(rc==0)
dmc_path = os.path.join(tpath,'dmc')
dmc_infile = os.path.join(dmc_path,'dmc.in.xml')
assert(os.path.exists(dmc_infile))
files_bef = '''
dmc.err dmc.s000.scalar.dat dmc.s001.stat.h5 dmc.s003.scalar.dat
dmc.in.xml dmc.s000.stat.h5 dmc.s002.scalar.dat dmc.s003.stat.h5
dmc.out dmc.s001.scalar.dat dmc.s002.stat.h5
'''.split()
assert(check_value_eq(set(os.listdir(dmc_path)),set(files_bef)))
command = '{0} -v -e 4 -f xsf -i {1}/dmc.in.xml {1}/*stat.h5'.format(exe,dmc_path)
out,err,rc = execute(command)
files_aft = '''
dmc.err dmc.s001.stat.h5
dmc.in.xml dmc.s002.scalar.dat
dmc.out dmc.s002.SpinDensity_d-err.xsf
dmc.s000.scalar.dat dmc.s002.SpinDensity_d+err.xsf
dmc.s000.SpinDensity_d-err.xsf dmc.s002.SpinDensity_d.xsf
dmc.s000.SpinDensity_d+err.xsf dmc.s002.SpinDensity_u-d-err.xsf
dmc.s000.SpinDensity_d.xsf dmc.s002.SpinDensity_u-d+err.xsf
dmc.s000.SpinDensity_u-d-err.xsf dmc.s002.SpinDensity_u+d-err.xsf
dmc.s000.SpinDensity_u-d+err.xsf dmc.s002.SpinDensity_u+d+err.xsf
dmc.s000.SpinDensity_u+d-err.xsf dmc.s002.SpinDensity_u-d.xsf
dmc.s000.SpinDensity_u+d+err.xsf dmc.s002.SpinDensity_u+d.xsf
dmc.s000.SpinDensity_u-d.xsf dmc.s002.SpinDensity_u-err.xsf
dmc.s000.SpinDensity_u+d.xsf dmc.s002.SpinDensity_u+err.xsf
dmc.s000.SpinDensity_u-err.xsf dmc.s002.SpinDensity_u.xsf
dmc.s000.SpinDensity_u+err.xsf dmc.s002.stat.h5
dmc.s000.SpinDensity_u.xsf dmc.s003.scalar.dat
dmc.s000.stat.h5 dmc.s003.SpinDensity_d-err.xsf
dmc.s001.scalar.dat dmc.s003.SpinDensity_d+err.xsf
dmc.s001.SpinDensity_d-err.xsf dmc.s003.SpinDensity_d.xsf
dmc.s001.SpinDensity_d+err.xsf dmc.s003.SpinDensity_u-d-err.xsf
dmc.s001.SpinDensity_d.xsf dmc.s003.SpinDensity_u-d+err.xsf
dmc.s001.SpinDensity_u-d-err.xsf dmc.s003.SpinDensity_u+d-err.xsf
dmc.s001.SpinDensity_u-d+err.xsf dmc.s003.SpinDensity_u+d+err.xsf
dmc.s001.SpinDensity_u+d-err.xsf dmc.s003.SpinDensity_u-d.xsf
dmc.s001.SpinDensity_u+d+err.xsf dmc.s003.SpinDensity_u+d.xsf
dmc.s001.SpinDensity_u-d.xsf dmc.s003.SpinDensity_u-err.xsf
dmc.s001.SpinDensity_u+d.xsf dmc.s003.SpinDensity_u+err.xsf
dmc.s001.SpinDensity_u-err.xsf dmc.s003.SpinDensity_u.xsf
dmc.s001.SpinDensity_u+err.xsf dmc.s003.stat.h5
dmc.s001.SpinDensity_u.xsf
'''.split()
assert(check_value_eq(set(os.listdir(dmc_path)),set(files_aft),verbose=True))
tot_file = os.path.join(dmc_path,'dmc.s003.SpinDensity_u+d.xsf')
pol_file = os.path.join(dmc_path,'dmc.s003.SpinDensity_u-d.xsf')
tot = open(tot_file,'r').read()
pol = open(pol_file,'r').read()
tot_ref = '''
CRYSTAL
PRIMVEC
1.78500000 1.78500000 0.00000000
-0.00000000 1.78500000 1.78500000
1.78500000 -0.00000000 1.78500000
PRIMCOORD
2 1
6 0.00000000 0.00000000 0.00000000
6 0.89250000 0.89250000 0.89250000
BEGIN_BLOCK_DATAGRID_3D
density
BEGIN_DATAGRID_3D_density
4 4 4
0.59500000 0.59500000 0.59500000
1.78500000 1.78500000 0.00000000
-0.00000000 1.78500000 1.78500000
1.78500000 -0.00000000 1.78500000
0.73126076 0.62407496 0.51676366 0.73126076
0.62575089 0.19225114 0.18686389 0.62575089
0.51847569 0.18457799 0.42203355 0.51847569
0.73126076 0.62407496 0.51676366 0.73126076
0.62659840 0.19325900 0.18422995 0.62659840
0.19219866 0.04873728 0.13184395 0.19219866
0.18474638 0.13013188 0.10227670 0.18474638
0.62659840 0.19325900 0.18422995 0.62659840
0.51793019 0.18615766 0.41806405 0.51793019
0.18425005 0.13092538 0.10088238 0.18425005
0.41967003 0.10133434 0.14471118 0.41967003
0.51793019 0.18615766 0.41806405 0.51793019
0.73126076 0.62407496 0.51676366 0.73126076
0.62575089 0.19225114 0.18686389 0.62575089
0.51847569 0.18457799 0.42203355 0.51847569
0.73126076 0.62407496 0.51676366 0.73126076
END_DATAGRID_3D_density
END_BLOCK_DATAGRID_3D
'''
pol_ref = '''
CRYSTAL
PRIMVEC
1.78500000 1.78500000 0.00000000
-0.00000000 1.78500000 1.78500000
1.78500000 -0.00000000 1.78500000
PRIMCOORD
2 1
6 0.00000000 0.00000000 0.00000000
6 0.89250000 0.89250000 0.89250000
BEGIN_BLOCK_DATAGRID_3D
density
BEGIN_DATAGRID_3D_density
4 4 4
0.59500000 0.59500000 0.59500000
1.78500000 1.78500000 0.00000000
-0.00000000 1.78500000 1.78500000
1.78500000 -0.00000000 1.78500000
0.00106753 0.00015792 -0.00122859 0.00106753
-0.00003402 0.00018762 -0.00051347 -0.00003402
0.00154254 0.00067654 0.00073434 0.00154254
0.00106753 0.00015792 -0.00122859 0.00106753
0.00263956 0.00079744 -0.00118289 0.00263956
-0.00039348 -0.00026396 -0.00069392 -0.00039348
0.00087929 0.00000719 0.00113934 0.00087929
0.00263956 0.00079744 -0.00118289 0.00263956
-0.00013655 -0.00041508 -0.00235212 -0.00013655
0.00003805 -0.00025962 -0.00133495 0.00003805
0.00040692 0.00051699 -0.00198263 0.00040692
-0.00013655 -0.00041508 -0.00235212 -0.00013655
0.00106753 0.00015792 -0.00122859 0.00106753
-0.00003402 0.00018762 -0.00051347 -0.00003402
0.00154254 0.00067654 0.00073434 0.00154254
0.00106753 0.00015792 -0.00122859 0.00106753
END_DATAGRID_3D_density
END_BLOCK_DATAGRID_3D
'''
assert(text_eq(tot,tot_ref,atol=1e-7))
assert(text_eq(pol,pol_ref,atol=1e-7))
def test_radial_density():
import os
tpath = testing.setup_unit_test_output_directory(
'qdens_radial', 'test_radial_density')
exe = testing.executable_path('qdens-radial')
qr_vmc_files_path = testing.unit_test_file_path(
'qdens_radial', 'diamond_twist/vmc')
command = 'rsync -a {} {}'.format(qr_vmc_files_path, tpath)
out, err, rc = execute(command)
assert (rc == 0)
vmc_path = os.path.join(tpath, 'vmc')
vmc_infile = os.path.join(vmc_path, 'vmc.g000.twistnum_0.in.xml')
assert (os.path.exists(vmc_infile))
vmc_infile = os.path.join(vmc_path, 'vmc.g001.twistnum_1.in.xml')
assert (os.path.exists(vmc_infile))
vmc_infile = os.path.join(vmc_path, 'vmc.g002.twistnum_2.in.xml')
assert (os.path.exists(vmc_infile))
vmc_infile = os.path.join(vmc_path, 'vmc.g003.twistnum_3.in.xml')
assert (os.path.exists(vmc_infile))
files_bef = '''
vmc.avg.s000.SpinDensity_u+d+err.xsf vmc.avg.s000.SpinDensity_u+d-err.xsf
vmc.avg.s000.SpinDensity_u+d.xsf vmc.g000.twistnum_0.in.xml
vmc.g000.s000.scalar.dat vmc.g001.s000.scalar.dat
vmc.g000.twistnum_0.in.g000.qmc vmc.g001.twistnum_1.in.g001.qmc
vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml
vmc.g002.s000.scalar.dat vmc.g003.s000.scalar.dat
vmc.g002.twistnum_2.in.g002.qmc vmc.g003.twistnum_3.in.g003.qmc
vmc.g003.twistnum_3.in.xml vmc.out
vmc.in vmc.info.xml
'''.split()
qr_dmc_files_path = testing.unit_test_file_path(
'qdens_radial', 'diamond_twist/dmc')
command = 'rsync -a {} {}'.format(qr_dmc_files_path, tpath)
out, err, rc = execute(command)
assert (rc == 0)
dmc_path = os.path.join(tpath, 'dmc')
dmc_infile = os.path.join(dmc_path, 'dmc.g000.twistnum_0.in.xml')
assert (os.path.exists(dmc_infile))
dmc_infile = os.path.join(dmc_path, 'dmc.g001.twistnum_1.in.xml')
assert (os.path.exists(dmc_infile))
dmc_infile = os.path.join(dmc_path, 'dmc.g002.twistnum_2.in.xml')
assert (os.path.exists(dmc_infile))
dmc_infile = os.path.join(dmc_path, 'dmc.g003.twistnum_3.in.xml')
assert (os.path.exists(dmc_infile))
files_bef = '''
dmc.avg.s001.SpinDensity_u+d+err.xsf dmc.avg.s001.SpinDensity_u+d-err.xsf
dmc.avg.s001.SpinDensity_u+d.xsf dmc.g001.s001.scalar.dat
dmc.g000.s000.scalar.dat dmc.g000.s001.scalar.dat
dmc.g000.twistnum_0.in.g000.qmc dmc.g001.twistnum_1.in.g001.qmc
dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml
dmc.g001.s000.scalar.dat dmc.g002.s000.scalar.dat
dmc.g002.s001.scalar.dat dmc.g003.s001.scalar.dat
dmc.g002.twistnum_2.in.g002.qmc dmc.g003.twistnum_3.in.g003.qmc
dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml
dmc.g003.s000.scalar.dat dmc.in
dmc.out
'''.split()
assert (check_value_eq(set(os.listdir(dmc_path)), set(files_bef)))
# VMC non-cumulative
command = '{0} -s C -r 0.6 {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(
exe, vmc_path)
out, err, rc = execute(command)
# Assert that return code is 0
assert (rc == 0)
# Assert that output is consistent with reference
out_ref = '''
Norm: tot = 8.00000003
Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.773264912162242
'''
assert (text_eq(out, out_ref))
# VMC cumulative
command = '{0} -s C -r 0.6 -c {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(
exe, vmc_path)
out, err, rc = execute(command)
# Assert that return code is 0
assert (rc == 0)
# Assert that output is consistent with reference
out_ref = '''
Norm: tot = 8.00000003
Cumulative Value of C Species at Cutoff 0.6 is: 1.0684248641866259
'''
# DMC extrapolated non-cumulative
command = '{0} -s C -r 0.6 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(
exe, vmc_path, dmc_path)
out, err, rc = execute(command)
# Assert that return code is 0
assert (rc == 0)
# Assert that output is consistent with reference
out_ref = '''
Extrapolating from VMC and DMC densities...
Norm: tot = 7.999999969999998
Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.910093964664309
'''
assert (text_eq(out, out_ref))
# DMC extrapolated cumulative
command = '{0} -s C -r 0.6 -c --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(
exe, vmc_path, dmc_path)
out, err, rc = execute(command)
# Assert that return code is 0
assert (rc == 0)
# Assert that output is consistent with reference
out_ref = '''
Extrapolating from VMC and DMC densities...
Norm: tot = 7.999999969999998
Cumulative Value of C Species at Cutoff 0.6 is: 1.1078267486386275
'''
assert (text_eq(out, out_ref))
# DMC extrapolated cumulative with error bar
command = '{0} -s C -r 0.6 -c -n 3 --seed=0 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf --vmcerr={1}/vmc.avg.s000.SpinDensity_u+d+err.xsf --dmcerr={2}/dmc.avg.s001.SpinDensity_u+d+err.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(
exe, vmc_path, dmc_path)
out, err, rc = execute(command)
# Assert that return code is 0
assert (rc == 0)
# Assert that output is consistent with reference
out_ref = '''
Extrapolating from VMC and DMC densities...
Resampling to obtain error bar (NOTE: This can be slow)...
Will compute 3 samples...
sample: 0
sample: 1
sample: 2
Norm: tot = 7.999999969999998
Cumulative Value of C Species at Cutoff 0.6 is: 1.1078267486386275+/-0.0016066467833404942
'''
assert (text_eq(out, out_ref))
def test_incorporate_result():
import os
import shutil
from subprocess import Popen, PIPE
from numpy import array
from generic import NexusError, obj
from nexus_base import nexus_core
from test_vasp_simulation import setup_vasp_sim as get_vasp_sim
from test_vasp_simulation import pseudo_inputs as vasp_pseudo_inputs
from test_qmcpack_converter_simulations import get_pw2qmcpack_sim
from test_qmcpack_converter_simulations import get_convert4qmc_sim
from test_qmcpack_converter_simulations import get_pyscf_to_afqmc_sim
pseudo_inputs = obj(vasp_pseudo_inputs)
tpath = testing.setup_unit_test_output_directory(
'qmcpack_simulation', 'test_incorporate_result', **pseudo_inputs)
nexus_core.runs = ''
nexus_core.results = ''
# incorporate vasp structure
sim = get_qmcpack_sim(identifier='qmc_vasp_structure', tiling=(2, 2, 2))
vasp_struct = get_vasp_sim(tpath, identifier='vasp_structure', files=True)
assert (sim.locdir.strip('/') == tpath.strip('/'))
pc_file = 'diamond_POSCAR'
cc_file = vasp_struct.identifier + '.CONTCAR'
shutil.copy2(os.path.join(tpath, pc_file), os.path.join(tpath, cc_file))
result = vasp_struct.get_result('structure', None)
ion0 = sim.input.get('ion0')
c = ion0.groups.C
cp0 = c.position[0].copy()
s = result.structure.copy()
s.change_units('B')
rp0 = s.pos[0]
zero = array([0, 0, 0], dtype=float)
assert (value_eq(c.position[0], cp0, atol=1e-8))
c.position[0] += 0.1
assert (not value_eq(c.position[0], cp0, atol=1e-8))
assert (not value_eq(c.position[0], rp0, atol=1e-8))
sim.incorporate_result('structure', result, vasp_struct)
ion0 = sim.input.get('ion0')
c = ion0.groups.C
assert (value_eq(c.position[0], rp0, atol=1e-8))
# incorporate pw2qmcpack orbitals
sim = get_qmcpack_sim(identifier='qmc_p2q_orbitals')
p2q_orb = get_pw2qmcpack_sim(identifier='p2q_orbitals')
result = p2q_orb.get_result('orbitals', None)
p2q_output_path = os.path.join(tpath, 'pwscf_output')
if not os.path.exists(p2q_output_path):
os.makedirs(p2q_output_path)
#end if
p2q_h5file = os.path.join(p2q_output_path, 'pwscf.pwscf.h5')
f = open(p2q_h5file, 'w')
f.write('')
f.close()
assert (os.path.exists(p2q_h5file))
spo = sim.input.get('bspline')
assert (spo.href == 'MISSING.h5')
sim.incorporate_result('orbitals', result, p2q_orb)
assert (spo.href == 'pwscf_output/pwscf.pwscf.h5')
# incorporate convert4qmc orbitals
sim = get_qmcpack_sim(identifier='qmc_c4q_orbitals')
c4q_orb = get_convert4qmc_sim(identifier='c4q_orbitals')
result = c4q_orb.get_result('orbitals', None)
wfn_file = os.path.join(tpath, 'c4q_orbitals.wfj.xml')
wfn_file2 = os.path.join(tpath, 'c4q_orbitals.orbs.h5')
input = sim.input.copy()
dset = input.get('determinantset')
dset.href = 'orbs.h5'
qs = input.simulation.qmcsystem
del input.simulation
input.qmcsystem = qs
input.write(wfn_file)
assert (os.path.exists(wfn_file))
open(wfn_file2, 'w').write('fake')
assert (os.path.exists(wfn_file2))
from qmcpack_input import QmcpackInput
inp = QmcpackInput(wfn_file)
dset = sim.input.get('determinantset')
assert ('href' not in dset)
sim.incorporate_result('orbitals', result, c4q_orb)
dset = sim.input.get('determinantset')
assert (dset.href == 'c4q_orbitals.orbs.h5')
# incorporate qmcpack jastrow
sim = get_qmcpack_sim(identifier='qmc_jastrow')
qa_files_path = testing.unit_test_file_path('qmcpack_analyzer',
'diamond_gamma/opt')
command = 'rsync -a {} {}'.format(qa_files_path, tpath)
process = Popen(command,
shell=True,
stdout=PIPE,
stderr=PIPE,
close_fds=True)
out, err = process.communicate()
opt_path = os.path.join(tpath, 'opt')
opt_infile = os.path.join(opt_path, 'opt.in.xml')
assert (os.path.exists(opt_infile))
opt_file = os.path.join(opt_path, 'opt.s004.opt.xml')
assert (os.path.exists(opt_file))
result = obj(opt_file=opt_file)
sim.incorporate_result('jastrow', result, sim)
j = sim.input.get('jastrow')
j_text = j.write().replace('"', ' " ')
j_text_ref = '''
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
<correlation speciesA="u" speciesB="u" size="8" rcut="2.3851851232">
<coefficients id="uu" type="Array">
0.2576630369 0.1796686015 0.1326653657 0.09407180823 0.06267013118 0.03899100023
0.02070235604 0.009229775746
</coefficients>
</correlation>
<correlation speciesA="u" speciesB="d" size="8" rcut="2.3851851232">
<coefficients id="ud" type="Array">
0.4385891515 0.3212399072 0.2275448261 0.1558506324 0.1009589176 0.06108433554
0.03154274436 0.01389485975
</coefficients>
</correlation>
</jastrow>
'''.replace('"', ' " ')
assert (text_eq(j_text, j_text_ref))
# incorporate qmcpack wavefunction
sim = get_qmcpack_sim(identifier='qmc_wavefunction')
sim.incorporate_result('wavefunction', result, sim)
j = sim.input.get('jastrow')
j_text = j.write().replace('"', ' " ')
assert (text_eq(j_text, j_text_ref))
# incorporate qmcpack wavefunction afqmc
sim = get_qmcpack_sim(type='afqmc', identifier='qmc_wf_afqmc')
p2a_wf = get_pyscf_to_afqmc_sim(identifier='p2a_wavefunction')
result = p2a_wf.get_result('wavefunction', None)
del result.xml
wfn = sim.input.get('wavefunction')
ham = sim.input.get('hamiltonian')
assert (wfn.filename == 'MISSING.h5')
assert (ham.filename == 'MISSING.h5')
sim.incorporate_result('wavefunction', result, p2a_wf)
assert (wfn.filename == 'p2a_wavefunction.afqmc.h5')
assert (ham.filename == 'p2a_wavefunction.afqmc.h5')
clear_all_sims()
restore_nexus()
def test_get_result():
import os
from subprocess import Popen, PIPE
from generic import NexusError, obj
from nexus_base import nexus_core
from qmcpack_analyzer import QmcpackAnalyzer
tpath = testing.setup_unit_test_output_directory('qmcpack_simulation',
'test_get_result',
divert=True)
nexus_core.runs = ''
nexus_core.results = ''
sim = get_qmcpack_sim()
assert (sim.locdir.rstrip('/') == tpath.rstrip('/'))
try:
sim.get_result('unknown', None)
raise FailedTest
except NexusError:
None
except FailedTest:
failed()
except Exception as e:
failed(str(e))
#end try
result = sim.get_result('cuspcorr', None)
result_ref = obj(
updet_cusps='updet.cuspInfo.xml',
spo_dn_cusps='qmcpack.spo-dn.cuspInfo.xml',
spo_up_cusps='qmcpack.spo-up.cuspInfo.xml',
dndet_cusps='downdet.cuspInfo.xml',
)
assert (set(result.keys()) == set(result_ref.keys()))
for k, v in result.items():
assert (v.replace(tpath, '').lstrip('/') == result_ref[k])
#end for
qa_files_path = testing.unit_test_file_path('qmcpack_analyzer',
'diamond_gamma/opt')
command = 'rsync -a {} {}'.format(qa_files_path, tpath)
process = Popen(command,
shell=True,
stdout=PIPE,
stderr=PIPE,
close_fds=True)
out, err = process.communicate()
opt_path = os.path.join(tpath, 'opt')
opt_infile = os.path.join(opt_path, 'opt.in.xml')
assert (os.path.exists(opt_infile))
qa = QmcpackAnalyzer(opt_infile, analyze=True, equilibration=5)
assert (qa.results.optimization.optimal_file == 'opt.s003.opt.xml')
sim.create_directories()
qa.save(os.path.join(sim.imresdir, sim.analyzer_image))
result = sim.get_result('jastrow', None)
result_ref = obj(opt_file='opt.s003.opt.xml', )
assert (set(result.keys()) == set(result_ref.keys()))
for k, v in result.items():
assert (v.replace(tpath, '').lstrip('/') == result_ref[k])
#end for
clear_all_sims()
restore_nexus()
