mirror of https://github.com/QMCPACK/qmcpack.git
Add separated tolerance for mixed precision build to check_traces.py
This commit is contained in:
Hyeondeok-Shin
parent
6543398678
commit
7078ccb0de
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@ -633,7 +633,7 @@ class TracesFileHDF(DataFile):
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# Perform internal consistency check between per-walker single
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# particle energies and per-walker total energies.
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def check_particle_sums(self,tol=1e-8):
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def check_particle_sums(self,tol):
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t = self.real_traces
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# Determine quantities present as "scalars" (total values) and also per-particle
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@ -874,7 +874,7 @@ class TracesAnalyzer(DevBase):
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# Check that per-particle quantities sum to total/scalar quantities
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# in each traces.h5 file separately.
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def check_particle_sums(self,tol=1e-8):
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def check_particle_sums(self,tol):
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same = True
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for trace_file in self.data:
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log('Checking traces file: {}'.format(os.path.basename(trace_file.filepath)),n=2)
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@ -888,7 +888,7 @@ class TracesAnalyzer(DevBase):
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# Check aggregated traces data against scalar.dat
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def check_scalar_dat(self,tol=1e-8):
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def check_scalar_dat(self,tol):
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valid = self.check_scalar_file('scalar.dat',self.scalar_dat,tol)
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self.scalar_dat_valid = valid
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self.pass_fail(valid,n=2)
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@ -897,7 +897,7 @@ class TracesAnalyzer(DevBase):
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# Check aggregated traces data against stat.h5
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def check_stat_h5(self,tol=1e-8):
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def check_stat_h5(self,tol):
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valid = self.check_scalar_file('stat.h5',self.stat_h5,tol)
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self.stat_h5_valid = valid
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self.pass_fail(valid,n=2)
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@ -906,7 +906,7 @@ class TracesAnalyzer(DevBase):
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# Shared checking implementation for scalar.dat and stat.h5
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def check_scalar_file(self,file_type,scalar_file,tol=1e-8):
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def check_scalar_file(self,file_type,scalar_file,tol):
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# Check that expected quantities are present
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qnames = scalar_file.quantities
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@ -959,7 +959,7 @@ class TracesAnalyzer(DevBase):
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# Check aggregated traces data against dmc.dat
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def check_dmc_dat(self,tol=1e-8):
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def check_dmc_dat(self,tol):
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# Some DMC steps are excluded due to a known bug in QMCPACK weights
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dmc_steps_exclude = self.options.dmc_steps_exclude
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@ -1274,6 +1274,10 @@ if __name__=='__main__':
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default='0',
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help='Exclude a number of DMC steps from being checked. This option is temporary and will be removed once a bug in the DMC weights for the first step is fixed (default=%default).'
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)
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parser.add_option('--mixed_precision',dest='mixed_precision',
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action='store_true',default='False',
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help='Increase tolerance for mixed precision test (default=%default).'
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)
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opt,paths = parser.parse_args()
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@ -1290,6 +1294,11 @@ if __name__=='__main__':
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sys.exit(0)
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#end if
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tol = 1e-8
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if options.mixed_precision:
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tol = 1e-6
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#end if
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if len(paths)==0:
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options.path = './'
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elif len(paths)==1:
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@ -1368,19 +1377,19 @@ if __name__=='__main__':
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if method=='vmc':
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if options.particle_sum:
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log('\nChecking sums of single particle energies',n=1)
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ta.check_particle_sums()
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ta.check_particle_sums(tol)
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#end if
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log('\nChecking scalar.dat',n=1)
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ta.check_scalar_dat()
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ta.check_scalar_dat(tol)
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log('\nChecking stat.h5',n=1)
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ta.check_stat_h5()
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ta.check_stat_h5(tol)
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elif method=='dmc':
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if options.particle_sum:
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log('\nChecking sums of single particle energies',n=1)
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ta.check_particle_sums()
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ta.check_particle_sums(tol)
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#end if
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log('\nSkipping checks of scalar.dat and stat.h5',n=1)
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@ -1390,7 +1399,7 @@ if __name__=='__main__':
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'from the traces.',n=2)
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log('\nChecking dmc.dat',n=1)
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ta.check_dmc_dat()
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ta.check_dmc_dat(tol)
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#end if
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failed |= ta.failed
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@ -884,7 +884,16 @@ ENDIF()
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set(traces_python_reqs numpy;h5py)
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CHECK_PYTHON_REQS(traces_python_reqs diamond-traces add_traces_tests)
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if (add_traces_tests)
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IF (QMC_MIXED_PRECISION)
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# traces with only scalars on
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SIMPLE_RUN_AND_CHECK(
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deterministic-diamondC_1x1x1_pp-vmc-dmc-trace_scalars
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_trace_scalars.in.xml
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1 1
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check_traces.py -p qmc_trace_scalars -s '0,1' -m 'vmc,dmc' --dmc_steps_exclude=1 --mixed_precision
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)
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ELSE()
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SIMPLE_RUN_AND_CHECK(
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deterministic-diamondC_1x1x1_pp-vmc-dmc-trace_scalars
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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@ -892,8 +901,18 @@ ENDIF()
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1 1
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check_traces.py -p qmc_trace_scalars -s '0,1' -m 'vmc,dmc' --dmc_steps_exclude=1
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)
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ENDIF()
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IF (QMC_MIXED_PRECISION)
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# traces with only selective scalars
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SIMPLE_RUN_AND_CHECK(
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deterministic-diamondC_1x1x1_pp-vmc-dmc-trace_scalars_sel
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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qmc_trace_scalars_selective.in.xml
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1 1
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check_traces.py -p qmc_trace_scalars_selective -s '0,1' -m 'vmc,dmc' -q 'Kinetic,ElecElec' --dmc_steps_exclude=1 --mixed_precision
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)
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ELSE()
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SIMPLE_RUN_AND_CHECK(
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deterministic-diamondC_1x1x1_pp-vmc-dmc-trace_scalars_sel
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
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@ -901,6 +920,7 @@ ENDIF()
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1 1
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check_traces.py -p qmc_trace_scalars_selective -s '0,1' -m 'vmc,dmc' -q 'Kinetic,ElecElec' --dmc_steps_exclude=1
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)
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ENDIF()
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endif()
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# CUDA references
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