From 02e110d4221fc80144c89cce73918db8f7c65274 Mon Sep 17 00:00:00 2001
From: Theodore Chang <tlcfem@gmail.com>
Date: Fri, 12 Apr 2024 04:34:54 +0200
Subject: [PATCH] Label

---
 runschema/calculation.py | 11 ++++++-----
 runschema/method.py      | 10 ++++++----
 runschema/system.py      |  3 ++-
 3 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/runschema/calculation.py b/runschema/calculation.py
index 414556a..67251d8 100644
--- a/runschema/calculation.py
+++ b/runschema/calculation.py
@@ -37,6 +37,7 @@
     MEnum,
     HDF5Reference,
 )
+from nomad.metainfo.data_type import m_int32, m_float64
 from .method import Method, HoppingMatrix
 from .system import System, AtomsGroup
 
@@ -161,7 +162,7 @@ class AtomicValues(ArchiveSection):
     )
 
     atom_index = Quantity(
-        type=np.dtype(np.int32),
+        type=m_int32().no_type_check(),
         shape=[],
         description="""
         Index of the atomic species corresponding to the atomic quantity.
@@ -617,7 +618,7 @@ class Energy(MSection):
     )
 
     highest_occupied = Quantity(
-        type=np.dtype(np.float64),
+        type=m_float64(dtype=np.float64).no_type_check(),
         unit='joule',
         shape=[],
         description="""
@@ -1017,7 +1018,7 @@ class BandEnergies(MSection):
     )
 
     occupations = Quantity(
-        type=np.dtype(np.float64),
+        type=m_float64(dtype=np.float64).no_shape_check(),
         shape=['n_spin_channels', 'n_kpoints', 'n_bands'],
         description="""
         Values of the occupations of the bands.
@@ -1412,7 +1413,7 @@ class MultipolesEntry(Atomic):
     )
 
     value = Quantity(
-        type=np.dtype(np.float64),
+        type=m_float64(dtype=np.float64).no_shape_check(),
         shape=['n_atoms', 'n_multipoles'],
         description="""
         Value of the multipoles projected unto the atoms.
@@ -1420,7 +1421,7 @@ class MultipolesEntry(Atomic):
     )
 
     total = Quantity(
-        type=np.dtype(np.float64),
+        type=m_float64(dtype=np.float64).no_shape_check(),
         shape=['n_multipoles'],
         description="""
         Total value of the multipoles.
diff --git a/runschema/method.py b/runschema/method.py
index d036716..d927dea 100644
--- a/runschema/method.py
+++ b/runschema/method.py
@@ -33,6 +33,7 @@
     Reference,
     MEnum,
 )
+from nomad.metainfo.data_type import m_complex128, m_str
 from nomad.quantum_states import RussellSaundersState
 
 m_package = Package()
@@ -88,7 +89,8 @@ class Mesh(MSection):
             'Logarithmic',
             'Tan',
             'Gauss-Legendre',
-            'Gauss-Laguerre' 'Clenshaw-Curtis',
+            'Gauss-Laguerre',
+            'Clenshaw-Curtis',
             'Newton-Cotes',
             'Gauss-Hermite',
         ),
@@ -141,7 +143,7 @@ class Mesh(MSection):
     )
 
     points = Quantity(
-        type=np.complex128,
+        type=m_complex128(dtype=np.complex128).no_shape_check(),
         shape=['*', 'dimensionality'],
         description="""
         List of all the points in the mesh.
@@ -1140,7 +1142,7 @@ class OrbitalAPW(MSection):
 
     energy_parameter = Quantity(
         type=np.float64,
-        shape=['*'],
+        shape=[],
         unit='joule',
         description="""
         Reference energy parameter for the augmented plane wave (APW) basis set.
@@ -1472,7 +1474,7 @@ class Interaction(MSection):
     )
 
     atom_labels = Quantity(
-        type=np.dtype(str),
+        type=m_str().no_shape_check(),
         shape=['n_interactions', 'n_atoms'],
         description="""
         Labels of the atoms described by the interaction. Can be a list of lists for interaction groupings.
diff --git a/runschema/system.py b/runschema/system.py
index 5e0b711..adb63a7 100644
--- a/runschema/system.py
+++ b/runschema/system.py
@@ -31,6 +31,7 @@
     SectionProxy,
     Reference,
 )
+from nomad.metainfo.data_type import m_str
 from nomad.units import ureg
 
 m_package = Package()
@@ -775,7 +776,7 @@ class System(ArchiveSection):
     atoms_group = SubSection(sub_section=AtomsGroup.m_def, repeats=True)
 
     chemical_composition = Quantity(
-        type=str,
+        type=m_str().no_type_check(),
         shape=[],
         description="""
         The full chemical composition of the system, based on atom species.