Commit 60037c88 authored by Elisa Rebolini's avatar Elisa Rebolini
Browse files

change prop CuO_02204 to use always the same input files

parent 48186235
Pipeline #12664 passed with stage
in 23 minutes and 23 seconds
......@@ -69,9 +69,9 @@ 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)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02204)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02204)
add_test(
NAME prop_CuO_20204
......
&sassinp
prefix="cuo",
prt_cipci=.false.,
restart=.false.
lexplicitHmat = .false.,
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=8,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 40,
norb_occ = 0,
norb_ligo = 2,
norb_act = 2,
norb_ligv = 0,
norb_virt = 4,
norb_del = 70
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=1,
nelact = 2
&end
&davidinp
NiterDavidson = 50,
SizeheffDavidson = 5,
tol_conv = 1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
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)
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