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https://github.com/LCPQ/quantum_package
synced 2025-01-03 01:56:05 +01:00
Amelioration of unit test
This commit is contained in:
Thomas Applencourt
parent
88db8c9ae6
commit
780b0276ee
@ -31,8 +31,10 @@ precision = 5.e-8
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global has_hf_alredy
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has_hf_alredy = False
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global filename_check
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def init_folder(geo, basis, mult=1):
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def init_folder(geo, basis, mult=1, ezfio_name=None):
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'''
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Take a geo in arg (aka a existing geo.xyz in test/)
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And create the geo.ezfio with the adeguate basis and multipliciti
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@ -42,10 +44,12 @@ def init_folder(geo, basis, mult=1):
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cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, geo)
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subprocess.check_call([cmd], shell=True)
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cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz".format(basis,
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mult,
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geo)
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subprocess.check_call([cmd], shell=True)
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if not ezfio_name:
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ezfio_name = geo
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cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -o {3}.ezfio"
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subprocess.check_call([cmd.format(basis, mult, geo, ezfio_name)],
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shell=True)
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def get_error_message(l_exepected, l_cur):
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@ -54,11 +58,98 @@ def get_error_message(l_exepected, l_cur):
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return "\n".join(l_msg)
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def check_hf(geo, basis):
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ezfio.bielec_integrals_disk_access_ao_integrals = "None"
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# _
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# / |_ _ _ | o ._ ._ _|_
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# \_ | | (/_ (_ |< | | | |_) |_| |_
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# |
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def check_disk_acess(geo, basis, mult=1):
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import uuid
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filename = str(uuid.uuid4())
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis, mult, ezfio_name=filename)
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ezfio.set_file("{0}.ezfio".format(filename))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Test 1
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ezfio.bielec_integrals_disk_access_ao_integrals = "Write"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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subprocess.check_call([cmd], shell=True)
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# Test 2
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ezfio.bielec_integrals_disk_access_ao_integrals = "IculeAcess"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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try:
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subprocess.check_call([cmd], shell=True)
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return_code = False
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except subprocess.CalledProcessError:
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return_code = True
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
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return return_code
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def run_hf(geo, basis):
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def check_mo_guess(geo, basis, mult=1):
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import uuid
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filename = str(uuid.uuid4())
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis, mult, ezfio_name=filename)
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ezfio.set_file("{0}.ezfio".format(filename))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Test 1
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ezfio.hartree_fock_mo_guess_type = "Huckel"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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subprocess.check_call([cmd], shell=True)
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# Test 2
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ezfio.hartree_fock_mo_guess_type = "IculeGuess"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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try:
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subprocess.check_call([cmd], shell=True)
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return_code = False
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except subprocess.CalledProcessError:
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return_code = True
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
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return return_code
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# _
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# / |_ _ _ | _. | _ _
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# \_ | | (/_ (_ |< \/ (_| | |_| (/_ _>
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#
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def run_hf(geo, basis, mult=1):
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"""
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Run a simle by default hf
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EZFIO path = geo.ezfio
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@ -82,7 +173,7 @@ def run_hf(geo, basis):
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis)
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init_folder(geo, basis, mult)
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ezfio.set_file("{0}.ezfio".format(geo))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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@ -176,18 +267,43 @@ def run_full_ci_10k_pt2_end(geo, basis):
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[cur_var, cur_pt2]))
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def run_big_test(geo, basis):
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def hf_then_10k_test(geo, basis):
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if not has_hf_alredy:
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run_hf(geo, basis)
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try:
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run_full_ci_10k_pt2_end(geo, basis)
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return True
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return_code = True
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except:
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return_code = False
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
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return return_code
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class SimplisticTest(unittest.TestCase):
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# ___
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# | _ _ _|_
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# | (/_ _> |_
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#
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class ValueTest(unittest.TestCase):
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def test_full_ci_10k_pt2_end(self):
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self.assertTrue(run_big_test("methane", "sto-3g"))
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self.assertTrue(hf_then_10k_test("methane", "sto-3g"))
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class InputTest(unittest.TestCase):
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def test_check_disk_acess(self):
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self.assertTrue(check_disk_acess("methane", "un-ccemd-ref"))
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def test_check_mo_guess(self):
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self.assertTrue(check_mo_guess("methane", "maug-cc-pVDZ"))
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if __name__ == '__main__':
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unittest.main()
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