Amelioration of unit test

src/Hartree_Fock/EZFIO.cfg

@@ -19,4 +19,4 @@ default: Huckel
 [energy]
 type: double precision
 doc: Calculated HF energy
-interface: output
+interface: output

tests/unit_test/unit_test.py

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