Added metainfo python code.

cpmdparser/metainfo/__init__.py

+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import cpmdparser.metainfo.cpmd
+import cpmdparser.metainfo.cpmd_general
+import nomad.datamodel.metainfo.common
+import nomad.datamodel.metainfo.public
+import nomad.datamodel.metainfo.general
+
+m_env = LegacyMetainfoEnvironment()
+m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd'].m_package)  # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['cpmdparser.metainfo.cpmd_general'].m_package)  # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package)  # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package)  # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package)  # type: ignore

cpmdparser/versions/cpmd41/mdparser.py

@@ -208,7 +208,7 @@ class CPMDMDParser(MainHierarchicalParser):
                             self.backend.addArrayValues("atom_velocities", velocities, unit="bohr/(hbar/hartree)")
 
                             forces = values[:, 7:10]
-                            self.backend.addArrayValues("atom_forces", forces, unit="forceAu")
+                            self.backend.addArrayValues("atom_forces", forces, unit="hartree / bohr")
 
                             if trajec_file_iterator is None:
                                 pos = values[:, 1:4]

regtests/regtests.py

@@ -474,14 +474,14 @@ class TestMD(unittest.TestCase):
                 [0.15293653991241, -0.00036559789218, -0.00039617900820],
                 [-0.15293653991238, 0.00036559789217, 0.00039617900820],
             ]),
-            "forceAu"
+            "hartree / bohr"
         )
         expected_end = convert_unit(
             np.array([
                 [-0.03595092814462, -0.00079338139843, -0.00085974499854],
                 [0.03595092814462, 0.00079338139843, 0.00085974499854],
             ]),
-            "forceAu"
+            "hartree / bohr"
         )
 
         self.assertTrue(np.array_equal(result[0, :], expected_start))