fix missing fields in some datasets

Author: enjyashraf18

atomdb/datasets/gaussian/h5file_creator.py

@@ -3,15 +3,14 @@
 from importlib_resources import files
 import tables as pt
 from dataclasses import asdict
-# from atomdb.datasets.gaussian.run import NPOINTS
+from atomdb.datasets.gaussian.run import NPOINTS
 from atomdb.periodic_test import element_symbol_map, ElementAttr
 
 
 # Suppresses NaturalNameWarning warnings from PyTables.
 warnings.filterwarnings("ignore", category=pt.NaturalNameWarning)
 
 max_norba = 41
-NPOINTS = 1000
 
 GAUSSIAN_PROPERTY_CONFIGS = [
     {

atomdb/datasets/hci/h5file_creator.py

@@ -3,15 +3,14 @@
 from importlib_resources import files
 import tables as pt
 from dataclasses import asdict
-# from atomdb.datasets.hci.run import NPOINTS
+from atomdb.datasets.hci.run import NPOINTS
 from atomdb.periodic_test import element_symbol_map, ElementAttr
 
 
 # Suppresses NaturalNameWarning warnings from PyTables.
 warnings.filterwarnings("ignore", category=pt.NaturalNameWarning)
 
 max_norba = 56
-NPOINTS = 1000
 
 HCI_PROPERTY_CONFIGS = [
     {

atomdb/datasets/slater/h5file_creator.py

@@ -3,15 +3,14 @@
 from importlib_resources import files
 import tables as pt
 from dataclasses import asdict
-# from atomdb.datasets.slater.run import NPOINTS
+from atomdb.datasets.slater.run import NPOINTS
 from atomdb.periodic_test import element_symbol_map, ElementAttr
 
 
 # Suppresses NaturalNameWarning warnings from PyTables.
 warnings.filterwarnings("ignore", category=pt.NaturalNameWarning)
 
 max_norba = 56
-NPOINTS = 1000
 
 SLATER_PROPERTY_CONFIGS = [
     {

atomdb/periodic_test.py

@@ -108,4 +108,3 @@ def map_element_symbol():
 
 element_symbol_map = map_element_symbol()
 atnum_to_symbol = {atnum[0]: elem for elem, atnum in element_symbol_map.items()}
-print(atnum_to_symbol)

atomdb/species.py

@@ -73,6 +73,7 @@ def get_versioned_h5file(version=None):
         hdf5_files.sort()
         h5file_path = hdf5_files[-1]
 
+    print(f"opened {h5file_path}")
     return h5file_path
 
 
@@ -244,10 +245,10 @@ class _AtomicOrbitals:
     """Atomic orbitals class."""
 
     def __init__(self, data) -> None:
-        self.occs_a = data.mo_occs_a
-        self.occs_b = data.mo_occs_b
-        self.energy_a = data.mo_energy_a
-        self.energy_b = data.mo_energy_b
+        self.occs_a = getattr(data, "mo_occs_a", None)
+        self.occs_b = getattr(data, "mo_occs_b", None)
+        self.energy_a = getattr(data, "mo_energy_a", None)
+        self.energy_b = getattr(data, "mo_energy_b", None)
         self.norba = len(self.energy_a) if self.energy_a is not None else None
         self.norbb = len(self.energy_b) if self.energy_a is not None else None
         self.nbasis = self.norba  # number of spatial basis functions