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_redo():
import os
tpath = testing.setup_unit_test_output_directory('nxs_redo', 'test_redo')
exe = testing.executable_path('nxs-redo')
command = '{} {}'.format(exe, tpath)
# empty directory
assert (os.listdir(tpath) == [])
out, err, rc = execute(command)
assert ('no simulation directories found' in out)
# directory w/ files, but not nexus simulation directory
create_file('qmc.in.xml', tpath)
out, err, rc = execute(command)
assert ('no simulation directories found' in out)
assert (set(os.listdir(tpath)) == set(['qmc.in.xml']))
# nexus simulation directory
create_path('sim_qmc', tpath)
assert (set(os.listdir(tpath)) == set(['qmc.in.xml', 'sim_qmc']))
out, err, rc = execute(command)
assert (set(os.listdir(tpath)) == set(['attempt1']))
# nexus simulation directory w/ prior attempt
create_file('qmc.in.xml', tpath)
create_path('sim_qmc', tpath)
assert (set(os.listdir(tpath)) == set(
['attempt1', 'qmc.in.xml', 'sim_qmc']))
out, err, rc = execute(command)
assert (set(os.listdir(tpath)) == set(['attempt1', 'attempt2']))
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_sim():
import os
from nexus_base import nexus_core
from test_simulation_module import get_sim
tpath = testing.setup_unit_test_output_directory('nxs_sim','test_sim',divert=True)
nexus_core.runs = ''
nexus_core.results = ''
exe = testing.executable_path('nxs-sim')
sim = get_sim()
sim.create_directories()
sim.save_image()
simp_path = os.path.join(tpath,sim.imlocdir,'sim.p')
assert(os.path.isfile(simp_path))
# initial simulation state
command = sys.executable+' {} show {}'.format(exe,simp_path)
out,err,rc = execute(command)
out_ref = '''
{}
setup 0
sent_files 0
submitted 0
finished 0
failed 0
got_output 0
analyzed 0
'''.format(simp_path)
assert(text_eq(out,out_ref))
# final simulation state
command = sys.executable+' {} complete {}'.format(exe,simp_path)
out,err,rc = execute(command)
command = sys.executable+' {} show {}'.format(exe,simp_path)
out,err,rc = execute(command)
out_ref = '''
{}
setup 1
sent_files 1
submitted 1
finished 1
failed 0
got_output 1
analyzed 1
'''.format(simp_path)
assert(text_eq(out,out_ref))
# intermediate simulation state 1
command = sys.executable+' {} reset {}'.format(exe,simp_path)
out,err,rc = execute(command)
command = sys.executable+' {} set setup sent_files submitted {}'.format(exe,simp_path)
out,err,rc = execute(command)
command = sys.executable+' {} show {}'.format(exe,simp_path)
out,err,rc = execute(command)
out_ref = '''
{}
setup 1
sent_files 1
submitted 1
finished 0
failed 0
got_output 0
analyzed 0
'''.format(simp_path)
# intermediate simulation state 2
command = sys.executable+' {} complete {}'.format(exe,simp_path)
out,err,rc = execute(command)
command = sys.executable+' {} unset got_output analyzed {}'.format(exe,simp_path)
out,err,rc = execute(command)
command = sys.executable+' {} show {}'.format(exe,simp_path)
out,err,rc = execute(command)
out_ref = '''
{}
setup 1
sent_files 1
submitted 1
finished 1
failed 0
got_output 0
analyzed 0
'''.format(simp_path)
assert(text_eq(out,out_ref))
clear_all_sims()
restore_nexus()
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))