diff --git a/README.md b/README.md
index 821092d07c4d1ce8843a9494ba2c273b4a26cdbf..24a80b21a9dd44c2aa5025e0734a726fb95757e1 100644
--- a/README.md
+++ b/README.md
@@ -79,9 +79,10 @@ but can only test that the data is outputted in the correct format and
 according to some general rules. These tests cannot verify that the contents
 are correct.
 
-In order to truly test the parser output, unit testing is needed. The unit
-tests for this parser are located in **cpmd/test/unittests**. Unit tests provide one way
-to test each parseable quantity and python has a very good [library for unit
+In order to truly test the parser output, regression testing is needed. The
+tests for this parser are located in
+**/cpmd/parser/parser-cpmd/cpmdparser/regtest**. Tests provide one way to test
+each parseable quantity and python has a very good [library for unit
 testing](https://docs.python.org/2/library/unittest.html).  When the parser
 supports a new quantity it is quite fast to create unit tests for it. These
 tests will validate the parsing, and also easily detect bugs that may rise when
diff --git a/parser/parser-cpmd/cpmdparser/parser.py b/parser/parser-cpmd/cpmdparser/parser.py
index e7b7096ee571554a06e32e6b51d925e5b1553c31..de76da85b7652fb91829ad46b4c42935f50bf448 100644
--- a/parser/parser-cpmd/cpmdparser/parser.py
+++ b/parser/parser-cpmd/cpmdparser/parser.py
@@ -37,7 +37,7 @@ class CPMDParser(ParserInterface):
         regex_version = re.compile("\s+VERSION ([\d\.]+)")
         regex_single_point = re.compile(r" SINGLE POINT DENSITY OPTIMIZATION")
         regex_geo_opt = re.compile(r" OPTIMIZATION OF IONIC POSITIONS")
-        regex_md = re.compile(r" CAR-PARRINELLO MOLECULAR DYNAMICS")
+        regex_md = re.compile(r"( CAR-PARRINELLO MOLECULAR DYNAMICS)|( BORN-OPPENHEIMER MOLECULAR DYNAMICS)")
         run_type = None
         n_lines = 1000
         version_id = None
@@ -74,7 +74,7 @@ class CPMDParser(ParserInterface):
             raise RuntimeError(msg)
 
         if run_type is None:
-            msg = "Could not find a run type specification from the given main file."
+            msg = "Could not find a run type specification from the given main file at: {}".format(self.parser_context.main_file)
             logger.exception(msg)
             raise RuntimeError(msg)
 
@@ -104,7 +104,7 @@ class CPMDParser(ParserInterface):
             parser_module = importlib.import_module(base)
         except ImportError:
             logger.warning("Could not find a parser for version '{}'. Trying to default to the base implementation for CPMD 4.1".format(version_id))
-            base = "cpmdparser.versions.cp2k41.{}".format(run_type.module_name)
+            base = "cpmdparser.versions.cpmd41.{}".format(run_type.module_name)
             try:
                 parser_module = importlib.import_module(base)
             except ImportError:
diff --git a/test/unittests/README.md b/parser/parser-cpmd/cpmdparser/regtest/README.md
similarity index 100%
rename from test/unittests/README.md
rename to parser/parser-cpmd/cpmdparser/regtest/README.md
diff --git a/test/unittests/cpmd_4.1/H_CVB_BLYP.psp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_CVB_BLYP.psp
similarity index 100%
rename from test/unittests/cpmd_4.1/H_CVB_BLYP.psp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_CVB_BLYP.psp
diff --git a/test/unittests/cpmd_4.1/H_MT_LDA.psp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_MT_LDA.psp
similarity index 100%
rename from test/unittests/cpmd_4.1/H_MT_LDA.psp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_MT_LDA.psp
diff --git a/test/unittests/cpmd_4.1/O_MT_BLYP.psp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/O_MT_BLYP.psp
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/O_MT_BLYP.psp
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/geo_opt/bfgs/GEOMETRY
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rename from test/unittests/cpmd_4.1/periodicity/surface_xy/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xy/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/run.sh
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/LATEST
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/RESTART.1
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/input.inp
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_xz/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/run.sh
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/LATEST
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/RESTART.1
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/input.inp
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/periodicity/surface_yz/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/run.sh
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py
similarity index 86%
rename from test/unittests/cpmd_4.1/run_tests.py
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py
index 1b0a7971632487874c57016afbe649eac99ee572..5775341a409125966be4f1555fa097ccd3ff9c49 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py
@@ -238,42 +238,6 @@ class TestSinglePoint(unittest.TestCase):
         # multiplicity = self.results["spin_target_multiplicity"]
         # self.assertEqual(multiplicity, 1)
 
-    # def test_stress_tensor(self):
-        # result = self.results["stress_tensor"]
-        # expected_result = convert_unit(
-            # np.array([
-                # [7.77640934, -0.00000098, -0.00000099],
-                # [-0.00000098, 7.77640935, -0.00000101],
-                # [-0.00000099, -0.00000101, 7.77640935],
-            # ]),
-            # "GPa"
-        # )
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_stress_tensor_eigenvalues(self):
-        # result = self.results["x_cp2k_stress_tensor_eigenvalues"]
-        # expected_result = convert_unit(np.array([7.77640735, 7.77641033, 7.77641036]), "GPa")
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_stress_tensor_eigenvectors(self):
-        # result = self.results["x_cp2k_stress_tensor_eigenvectors"]
-        # expected_result = np.array([
-            # [0.57490332, -0.79965737, -0.17330395],
-            # [0.57753686, 0.54662171, -0.60634634],
-            # [0.57960102, 0.24850110, 0.77608624],
-        # ])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_stress_tensor_determinant(self):
-        # result = self.results["x_cp2k_stress_tensor_determinant"]
-        # expected_result = convert_unit(4.70259243E+02, "GPa^3")
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_stress_tensor_one_third_of_trace(self):
-        # result = self.results["x_cp2k_stress_tensor_one_third_of_trace"]
-        # expected_result = convert_unit(7.77640934E+00, "GPa")
-        # self.assertTrue(np.array_equal(result, expected_result))
-
 
 #===============================================================================
 class TestGeoOpt(unittest.TestCase):
@@ -793,32 +757,6 @@ class TestXCFunctional(unittest.TestCase):
         self.assertEqual(xc, "1*HYB_GGA_XC_HSE06")
 
 
-# #===============================================================================
-# class TestErrors(unittest.TestCase):
-    # """Test misc. error stuations which may occur during the parsing.
-    # """
-    # def test_no_file(self):
-        # self.assertRaises(IOError, get_result, "errors/no_file", "XC_functional")
-
-    # def test_invalid_file(self):
-        # self.assertRaises(RuntimeError, get_result, "errors/invalid_file", "XC_functional")
-
-    # def test_invalid_run_type(self):
-        # self.assertRaises(KeyError, get_result, "errors/invalid_run_type", "XC_functional")
-
-    # def test_unknown_version(self):
-        # get_result("errors/unknown_version", "XC_functional")
-
-    # def test_unknown_input_keyword(self):
-        # get_result("errors/unknown_input_keyword", "XC_functional")
-
-    # def test_unknown_input_section(self):
-        # get_result("errors/unknown_input_section", "XC_functional")
-
-    # def test_unknown_input_section_parameter(self):
-        # get_result("errors/unknown_input_section_parameter", "XC_functional")
-
-
 # #===============================================================================
 # class TestSCFConvergence(unittest.TestCase):
     # """Tests whether the convergence status and number of SCF step can be
@@ -834,65 +772,6 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertFalse(result)
 
 
-#===============================================================================
-# class TestSelfInteractionCorrectionMethod(unittest.TestCase):
-    # """Tests that the self-interaction correction can be properly parsed.
-    # """
-
-    # def test_no(self):
-        # sic = get_result("sic/no", "self_interaction_correction_method")
-        # self.assertEqual(sic, "")
-
-    # def test_ad(self):
-        # sic = get_result("sic/ad", "self_interaction_correction_method")
-        # self.assertEqual(sic, "SIC_AD")
-
-    # def test_explicit_orbitals(self):
-        # sic = get_result("sic/explicit_orbitals", "self_interaction_correction_method")
-        # self.assertEqual(sic, "SIC_EXPLICIT_ORBITALS")
-
-    # def test_mauri_spz(self):
-        # sic = get_result("sic/mauri_spz", "self_interaction_correction_method")
-        # self.assertEqual(sic, "SIC_MAURI_SPZ")
-
-    # def test_mauri_us(self):
-        # sic = get_result("sic/mauri_us", "self_interaction_correction_method")
-        # self.assertEqual(sic, "SIC_MAURI_US")
-
-
-# #===============================================================================
-# class TestStressTensorMethods(unittest.TestCase):
-    # """Tests that the stress tensor can be properly parsed for different
-    # calculation methods.
-    # """
-    # def test_none(self):
-        # get_results("stress_tensor/none", "section_stress_tensor")
-
-    # def test_analytical(self):
-        # results = get_results("stress_tensor/analytical", ["stress_tensor_method", "stress_tensor"])
-        # method = results["stress_tensor_method"]
-        # results["stress_tensor"]
-        # self.assertEqual(method, "Analytical")
-
-    # def test_numerical(self):
-        # results = get_results("stress_tensor/numerical", ["stress_tensor_method", "stress_tensor"])
-        # method = results["stress_tensor_method"]
-        # results["stress_tensor"]
-        # self.assertEqual(method, "Numerical")
-
-    # def test_diagonal_analytical(self):
-        # results = get_results("stress_tensor/diagonal_analytical", ["stress_tensor_method", "stress_tensor"])
-        # method = results["stress_tensor_method"]
-        # results["stress_tensor"]
-        # self.assertEqual(method, "Diagonal analytical")
-
-    # def test_diagonal_numerical(self):
-        # results = get_results("stress_tensor/diagonal_numerical", ["stress_tensor_method", "stress_tensor"])
-        # method = results["stress_tensor_method"]
-        # results["stress_tensor"]
-        # self.assertEqual(method, "Diagonal numerical")
-
-
 # # ===============================================================================
 # class TestGeoOptTrajFormats(unittest.TestCase):
 
@@ -1107,25 +986,6 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertTrue(np.array_equal(expected_cell_end, simulation_cell[-1,:,:]))
 
 
-# #===============================================================================
-# class TestElectronicStructureMethod(unittest.TestCase):
-
-    # def test_mp2(self):
-        # results = get_results("electronic_structure_method/mp2", "section_run")
-        # result = results["electronic_structure_method"]
-        # self.assertEqual(result, "MP2")
-
-    # def test_dft_plus_u(self):
-        # results = get_results("electronic_structure_method/dft_plus_u", "section_run")
-        # result = results["electronic_structure_method"]
-        # self.assertEqual(result, "DFT+U")
-
-    # def test_rpa(self):
-        # results = get_results("electronic_structure_method/rpa", "section_run")
-        # result = results["electronic_structure_method"]
-        # self.assertEqual(result, "RPA")
-
-
 #===============================================================================
 if __name__ == '__main__':
     suites = []
diff --git a/test/unittests/cpmd_4.1/single_point/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/single_point/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/single_point/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/LATEST
diff --git a/test/unittests/cpmd_4.1/single_point/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/RESTART.1
diff --git a/test/unittests/cpmd_4.1/single_point/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/input.inp
diff --git a/test/unittests/cpmd_4.1/single_point/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/output.out
diff --git a/test/unittests/cpmd_4.1/single_point/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/single_point/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/RESTART.1
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/input.inp
similarity index 100%
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/b1lyp/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
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rename from test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
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diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/LATEST
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/RESTART.1
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diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/input.inp
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/output.out
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/run.sh
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/GEOMETRY
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diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/RESTART.1
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/pbes/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/pbes/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz
similarity index 100%
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/LATEST
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/RESTART.1
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diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/input.inp
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/output.out
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/run.sh
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/revpbe/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/GEOMETRY
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diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz
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rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/tpss/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/tpss/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/RESTART.1
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/tpss/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/tpss/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/tpss/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/RESTART.1
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/x3lyp/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/run.sh
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/LATEST b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/LATEST
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/LATEST
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/RESTART.1 b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/RESTART.1
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/RESTART.1
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/input.inp b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/input.inp
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/input.inp
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/output.out b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/output.out
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/run.sh b/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/xc_functional/xlyp/run.sh
rename to parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index a9034c977d77042ad833e6f3a351fb0e5e7059d5..dfed5c7fcdcf117bd85d47ac6d7c5a9fc7155b9f 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -1,6 +1,7 @@
 import re
 import logging
 import datetime
+import calendar
 import numpy as np
 from nomadcore.baseclasses import CommonParser
 from nomadcore.simple_parser import SimpleMatcher as SM
@@ -53,7 +54,7 @@ class CPMDCommonParser(CommonParser):
         """Returns the simplematcher that parses informatio about the method
         used. Common to all run types.
         """
-        return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)|(?: CAR-PARRINELLO MOLECULAR DYNAMICS)",
+        return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)|(?: CAR-PARRINELLO MOLECULAR DYNAMICS)|(?: BORN-OPPENHEIMER MOLECULAR DYNAMICS)",
             subMatchers=[
                 SM( " USING SEED",
                     forwardMatch=True,
@@ -231,9 +232,11 @@ class CPMDCommonParser(CommonParser):
     def onClose_x_cpmd_section_start_information(self, backend, gIndex, section):
         # Starting date and time
         start_datetime = section.get_latest_value("x_cpmd_start_datetime")
-        start_date_stamp, start_wall_time = self.timestamp_from_string(start_datetime)
-        backend.addValue("time_run_date_start", start_date_stamp)
-        backend.addValue("time_run_wall_start", start_wall_time)
+        timestamp = self.timestamp_from_string(start_datetime)
+        if timestamp:
+            start_date_stamp, start_wall_time = timestamp
+            backend.addValue("time_run_date_start", start_date_stamp)
+            backend.addValue("time_run_wall_start", start_wall_time)
 
         # Input file
         input_filename = section.get_latest_value("x_cpmd_input_filename")
@@ -346,7 +349,6 @@ class CPMDCommonParser(CommonParser):
             while match:
                 line = parser.fIn.readline()
                 result = regex_compiled.match(line)
-                # print(line)
 
                 if result:
                     match = True
@@ -393,16 +395,38 @@ class CPMDCommonParser(CommonParser):
         """Returns the seconds since epoch for the given date and the wall
         clock seconds for the given wall clock time. Assumes UTC timezone.
         """
-        timestring = timestring.strip()
-        date, clock_time = timestring.split()
-        year, month, day = [int(x) for x in date.split("-")]
-        hour, minute, second, msec = [float(x) for x in re.split("[:.]", clock_time)]
-
-        date_obj = datetime.datetime(year, month, day, tzinfo=UTCtzinfo())
-        date_timestamp = (date_obj - datetime.datetime(1970, 1, 1, tzinfo=UTCtzinfo())).total_seconds()
-
-        wall_time = hour*3600+minute*60+second+0.001*msec
-        return date_timestamp, wall_time
+        # The start datetime can be formatted in different ways. First we try
+        # to determine which way is used.
+        try:
+            timestring = timestring.strip()
+            splitted = timestring.split()
+            n_split = len(splitted)
+            if n_split == 2:
+                date, clock_time = timestring.split()
+                year, month, day = [int(x) for x in date.split("-")]
+                hour, minute, second, msec = [float(x) for x in re.split("[:.]", clock_time)]
+
+                date_obj = datetime.datetime(year, month, day, tzinfo=UTCtzinfo())
+                date_timestamp = (date_obj - datetime.datetime(1970, 1, 1, tzinfo=UTCtzinfo())).total_seconds()
+
+                wall_time = hour*3600+minute*60+second+0.001*msec
+            elif n_split == 5:
+                weekday, month, day, clock_time, year = timestring.split()
+                year = int(year)
+                day = int(day)
+                hour, minute, second = [float(x) for x in re.split("[:]", clock_time)]
+                month_name_to_number = dict((v, k) for k, v in enumerate(calendar.month_abbr))
+                month = month_name_to_number[month]
+
+                date_obj = datetime.datetime(year, month, day, tzinfo=UTCtzinfo())
+                date_timestamp = (date_obj - datetime.datetime(1970, 1, 1, tzinfo=UTCtzinfo())).total_seconds()
+                wall_time = hour*3600+minute*60+second
+        # If any sxception is encountered here, just return None as the
+        # datetime is not very crucial
+        except Exception:
+            return None
+        else:
+            return date_timestamp, wall_time
 
     def get_atom_number(self, symbol):
         """ Returns the atomic number when given the atomic symbol.
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
index b3264e8d64182fbcceb7d79c62966b97d1c3c562..6c5f2eea7110d13eaf4df7779f4a9144ca8e368b 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
@@ -102,9 +102,11 @@ class CPMDInputParser(BasicParser):
                 # If keyword object found, place the options and save any
                 # parameters that were found before
                 if keyword_object is not None:
+                    # print(keyword_object.name)
                     if parameters:
-                        old_keyword_object.parameters = "\n".join(parameters)
-                        parameters = []
+                        if old_keyword_object is not None:
+                            old_keyword_object.parameters = "\n".join(parameters)
+                            parameters = []
                     options = splitted[i_match+1:]
                     if options:
                         options = " ".join(options)
@@ -114,8 +116,9 @@ class CPMDInputParser(BasicParser):
                     keyword_object.accessed = True
                     old_keyword_object = keyword_object
 
-                # If no keyword was found, the line is a parameter line
-                if keyword_object is None:
+                # If no keyword was found, and a section is open, the line is a
+                # parameter line
+                if keyword_object is None and len(section_stack) != 0:
                     parameters.append(line)
 
     def analyze_input(self):
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
index 2cdc631e4327c77b7f768418afe1fdb9977f0d55..e016d883218e59b495448b9be881f12999ea6d6d 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
@@ -100,9 +100,13 @@ class CPMDMDParser(MainHierarchicalParser):
         pot_std = section.get_latest_value("x_cpmd_density_functional_energy_std")
 
         self.parse_md()
-        backend.addArrayValues("frame_sequence_temperature_stats", np.array([temp_mean, temp_std]), unit="K")
-        backend.addArrayValues("frame_sequence_conserved_quantity_stats", np.array([cons_mean, cons_std]), unit="hartree")
-        backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([pot_mean, pot_std]), unit="hartree")
+
+        if temp_mean is not None and temp_std is not None:
+            backend.addArrayValues("frame_sequence_temperature_stats", np.array([temp_mean, temp_std]), unit="K")
+        if cons_mean is not None and cons_std is not None:
+            backend.addArrayValues("frame_sequence_conserved_quantity_stats", np.array([cons_mean, cons_std]), unit="hartree")
+        if pot_mean is not None and pot_std is not None:
+            backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([pot_mean, pot_std]), unit="hartree")
 
     #=======================================================================
     # adHoc
@@ -141,7 +145,9 @@ class CPMDMDParser(MainHierarchicalParser):
                 trajectory_file_iterator = nomadcore.csvparsing.iread(self.trajectory_filepath, columns=range(7), n_conf=n_atoms)
 
         # Initialize the ENERGIES file iterator
-        energies_iterator = nomadcore.csvparsing.iread(self.energies_filepath, columns=range(8))
+        energies_iterator = None
+        if self.energies_filepath is not None:
+            energies_iterator = nomadcore.csvparsing.iread(self.energies_filepath, columns=range(8))
 
         # Start reading the frames
         i_frame = 0