Commit 0e9d5a4a authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

Merge branch 'dev/prop' of https://code.ill.fr/relaxse/relaxse-code into dev/prop

parents 9d431969 df04d1de
# Cmake Project file for RelaxSE
cmake_minimum_required(VERSION 3.0)
project (RelaxSE)
project (RelaxSE LANGUAGES Fortran C )
# these are paths that CMake will search for cmake
# module files that end with .cmake
......@@ -284,4 +284,3 @@ execute_process(COMMAND cp ${CMAKE_SOURCE_DIR}/test/runtest_v1.py ${CMAKE_BINARY
include(TestsRelaxSE)
include(CTest)
......@@ -64,3 +64,31 @@ if(ENABLE_MPI)
add_runtest(CuO_03450_smallbatch_MPIload)
add_runtest(CuO_03450_smallbatch_noMPIload)
endif()
if(ENABLE_DEV)
add_test(
NAME prop_CuO_02204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02204)
add_test(
NAME prop_CuO_20204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_20204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_20204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_20204)
add_test(
NAME prop_CuO_02240
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02240/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02240 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02240)
add_test(
NAME prop_CuO_03450
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_03450/runtest.stderr.logprop)
set_tests_properties(prop_CuO_03450 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_03450)
endif()
......@@ -306,7 +306,8 @@ Program proprietes
deallocate(shtblkdet, nblkdet, deter_index)
deallocate(det)
deallocate(psi, ener)
deallocate(whichprop)
if (nprop.ne.0) deallocate(whichprop)
call gettime(tend,wend)
......
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-12)
f.add(string = ' 43 44',
abs_tolerance = 1.0e-12)
f.add(string = ' 44 44',
abs_tolerance = 1.0e-12)
f.add(string = '45 42',
abs_tolerance = 1.0e-12)
f.add(string = '45 47',
abs_tolerance = 1.0e-12)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-12)
f.add(string = ' 43 44',
abs_tolerance = 1.0e-12)
f.add(string = ' 44 44',
abs_tolerance = 1.0e-12)
f.add(string = '45 42',
abs_tolerance = 1.0e-12)
f.add(string = '45 47',
abs_tolerance = 1.0e-12)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-10)
f.add(string = '45 42',
abs_tolerance = 1.0e-10)
f.add(string = '45 47',
abs_tolerance = 1.0e-10)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-12)
f.add(string = ' 43 44',
abs_tolerance = 1.0e-12)
f.add(string = ' 44 44',
abs_tolerance = 1.0e-12)
f.add(string = '45 42',
abs_tolerance = 1.0e-12)
f.add(string = '45 47',
abs_tolerance = 1.0e-12)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = 'Energies :',
abs_tolerance = 1.0e-10)
f.add(string = '|Hv-Ev| :',
abs_tolerance = 1.0e-6)
test.run(['cuo.input'], {'out': f})
sys.exit(test.return_code)
......@@ -34,9 +34,12 @@ class TestRun(runtest.TestRun):
runtest.TestRun.__init__(self, _file, argv)
self.return_code = 0
def run(self, inp_files, f=None, args='', mpi='', accepted_errors=[]):
def run(self, inp_files, f=None, args='', mpi='', prop=False, accepted_errors=[]):
launch_script = os.path.normpath(os.path.join(self.binary_dir,'relaxse.x'))
if prop:
launch_script = os.path.normpath(os.path.join(self.binary_dir,'prop.x'))
else:
launch_script = os.path.normpath(os.path.join(self.binary_dir,'relaxse.x'))
if self.skip_run:
sys.stdout.write('\nskipping actual run\n')
else:
......
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