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Merge branch 'master' of github.com:TApplencourt/quantum_package

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This commit is contained in:
Thomas Applencourt 2015-05-05 15:40:52 +02:00
commit 3f33696950
1 changed files with 20 additions and 20 deletions
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40
tests/unit_test/unit_test.py
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@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
# O p t #
# ~#~#~ #
precision = 1.e-7
precision = 1.e-8
# A test get a geo file and a basis file.
# A global dict containt the result for this test
@ -372,11 +372,11 @@ def check_convert(path_out):
#
class ValueTest(unittest.TestCase):
def test_hf_then_full_ci_10k_pt2_end(self):
self.assertTrue(hf_then_10k_test(geo="methane",
basis="sto-3g",
mult=1,
pseudo=False))
# def test_hf_then_full_ci_10k_pt2_end(self):
# self.assertTrue(hf_then_10k_test(geo="methane",
# basis="sto-3g",
# mult=1,
# pseudo=False))
def test_hf(self):
self.assertTrue(run_hf(geo="HBO",
@ -385,20 +385,20 @@ class ValueTest(unittest.TestCase):
pseudo=True))
class ConvertTest(unittest.TestCase):
def test_check_convert_hf_energy(self):
self.assertTrue(check_convert("HBO.out"))
class InputTest(unittest.TestCase):
def test_check_disk_acess(self):
self.assertTrue(check_disk_acess(geo="methane",
basis="un-ccemd-ref"))
def test_check_mo_guess(self):
self.assertTrue(check_mo_guess(geo="methane",
basis="maug-cc-pVDZ"))
#class ConvertTest(unittest.TestCase):
# def test_check_convert_hf_energy(self):
# self.assertTrue(check_convert("HBO.out"))
#
#
#class InputTest(unittest.TestCase):
#
# def test_check_disk_acess(self):
# self.assertTrue(check_disk_acess(geo="methane",
# basis="un-ccemd-ref"))
#
# def test_check_mo_guess(self):
# self.assertTrue(check_mo_guess(geo="methane",
# basis="maug-cc-pVDZ"))
if __name__ == '__main__':
unittest.main()