mirror of https://github.com/QMCPACK/qmcpack.git
Merge branch 'develop' into nx_release_2_1
This commit is contained in:
Paul R. C. Kent
GitHub
commit
f263daf58a
|
|
@ -1591,6 +1591,10 @@ def qmcpack_simulation():
|
|||
|
||||
|
||||
def observables():
|
||||
nunit('import')
|
||||
|
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nunit('defined_attribute_base')
|
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|
||||
nunit_all()
|
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#end def observables
|
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|
||||
|
|
@ -1619,8 +1623,6 @@ def qmc_fit():
|
|||
|
||||
|
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def qdens():
|
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nunit('density')
|
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nunit_all()
|
||||
#end def qdens
|
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|
||||
|
|
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|||
|
|
@ -8,8 +8,18 @@ from copy import deepcopy
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|
||||
# Non-standard Python imports
|
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import numpy as np
|
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import matplotlib.pyplot as plt
|
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import h5py
|
||||
|
||||
from developer import unavailable # Nexus unavailable module guard
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try:
|
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import matplotlib.pyplot as plt
|
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except:
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plt = unavailable('matplotlib','pyplot')
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#end try
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try:
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import h5py
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except:
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h5py = unavailable('h5py')
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#end try
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|
||||
# Nexus imports
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import memory
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|
|
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|||
|
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@ -223,9 +223,27 @@ def print_diff(o1,o2,atol=def_atol,rtol=def_rtol,int_as_float=False,text=False,b
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#end def print_diff
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|
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|
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# check for value equality and if different, print the difference
|
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def check_value_eq(v1,v2,**kwargs):
|
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same = value_eq(v1,v2,**kwargs)
|
||||
if not same and global_data['verbose']:
|
||||
print('\nValues differ, please see below for details')
|
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hline = '========== {} =========='
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print()
|
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print(hline.format('left value'))
|
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print(v1)
|
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print()
|
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print(hline.format('right value'))
|
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print(v2)
|
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print()
|
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#end if
|
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return same
|
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#end def check_value_eq
|
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|
||||
|
||||
# check for object equality and if different, print the difference
|
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def check_object_eq(o1,o2):
|
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same = object_eq(o1,o2)
|
||||
def check_object_eq(o1,o2,**kwargs):
|
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same = object_eq(o1,o2,**kwargs)
|
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if not same and global_data['verbose']:
|
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print('\nObjects differ, please see below for details')
|
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print_diff(o1,o2)
|
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|
|
|
|||
|
|
@ -1,153 +1,161 @@
|
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|
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import versions
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import testing
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from testing import execute,text_eq
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from testing import execute,text_eq,check_value_eq
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|
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|
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if versions.h5py_available:
|
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def test_density():
|
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import os
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|
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def test_density():
|
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import os
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tpath = testing.setup_unit_test_output_directory('qdens','test_density')
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|
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tpath = testing.setup_unit_test_output_directory('qdens','test_density')
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exe = testing.executable_path('qdens')
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exe = testing.executable_path('qdens')
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qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/dmc')
|
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command = 'rsync -a {} {}'.format(qa_files_path,tpath)
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out,err,rc = execute(command)
|
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assert(rc==0)
|
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dmc_path = os.path.join(tpath,'dmc')
|
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dmc_infile = os.path.join(dmc_path,'dmc.in.xml')
|
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assert(os.path.exists(dmc_infile))
|
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|
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qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/dmc')
|
||||
command = 'rsync -a {} {}'.format(qa_files_path,tpath)
|
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out,err,rc = execute(command)
|
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assert(rc==0)
|
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dmc_path = os.path.join(tpath,'dmc')
|
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dmc_infile = os.path.join(dmc_path,'dmc.in.xml')
|
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assert(os.path.exists(dmc_infile))
|
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|
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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()
|
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|
||||
assert(set(os.listdir(dmc_path))==set(files_bef))
|
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|
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command = '{0} -v -e 4 -f xsf -i {1}/dmc.in.xml {1}/*stat.h5'.format(exe,dmc_path)
|
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|
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out,err,rc = execute(command)
|
||||
|
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files_aft = '''
|
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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
|
||||
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(set(os.listdir(dmc_path))==set(files_aft))
|
||||
assert(check_value_eq(set(os.listdir(dmc_path)),set(files_bef)))
|
||||
|
||||
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')
|
||||
command = '{0} -v -e 4 -f xsf -i {1}/dmc.in.xml {1}/*stat.h5'.format(exe,dmc_path)
|
||||
|
||||
tot = open(tot_file,'r').read()
|
||||
pol = open(pol_file,'r').read()
|
||||
out,err,rc = execute(command)
|
||||
|
||||
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
|
||||
'''
|
||||
print(80*'=')
|
||||
print(out)
|
||||
print(80*'=')
|
||||
print(err)
|
||||
print(80*'=')
|
||||
|
||||
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
|
||||
'''
|
||||
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(text_eq(tot,tot_ref,atol=1e-7))
|
||||
assert(text_eq(pol,pol_ref,atol=1e-7))
|
||||
#end def test_density
|
||||
assert(check_value_eq(set(os.listdir(dmc_path)),set(files_aft)))
|
||||
|
||||
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))
|
||||
#end def test_density
|
||||
#end if
|
||||
|
|
|
|||
|
|
@ -1264,6 +1264,7 @@ def test_generate():
|
|||
dtype=float),
|
||||
),
|
||||
)
|
||||
assert(check_object_eq(gr,gr_ref))
|
||||
|
||||
assert(check_object_eq(gr,gr_ref,atol=1e-12))
|
||||
|
||||
#end def test_generate
|
||||
|
|
|
|||
Loading…
Reference in New Issue