patch-ups after review

devtools/conda-envs/base.yaml

@@ -8,7 +8,7 @@ dependencies:
   - nomkl
   - python
   - pint>=0.10.0
-  - pydantic>=1.0.0
+  - pydantic>=1.5.0,!=1.6.0
 
     # Optional depends
   - msgpack-python

qcelemental/models/results.py

@@ -105,9 +105,6 @@ class AtomicResultProperties(ProtoModel):
         description="The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.",
         units="E_h",
     )
-    mp2_total_correlation_energy: Optional[float] = Field(
-        None, description="The MP2 correlation energy."
-    )  # Old name, to be deprecated
     mp2_correlation_energy: Optional[float] = Field(
         None,
         description="The MP2 correlation energy.",

qcelemental/physical_constants/ureg.py

@@ -49,7 +49,7 @@ def build_units_registry(context):
     ureg.define("debye = 1e-18 * statcoulomb * cm = D")
 
     # Distance
-    ureg.define("bohr = {} * meter = bohr_radius = Bohr = a0 = au_length".format(phys_const["bohr radius"]["value"]))
+    ureg.define("bohr = {} * meter = bohr_radius = Bohr = au_length".format(phys_const["bohr radius"]["value"]))
     ureg.define("wavenumber = 1 / centimeter")
     ureg.define("Angstrom = angstrom")
 

qcelemental/tests/test_datum.py

@@ -135,3 +135,14 @@ def test_complex_array():
 
     dicary = datum1.dict()
     assert compare_recursive(ans, dicary, 9)
+
+
+def test_qc_units():
+    au2D = 2.541746451895025916414946904
+    au2Q = au2D * 0.52917721067
+
+    onedebye = qcel.Datum("CC dipole", "e a0", np.array([0, 0, 1 / au2D]))
+    onebuckingham = qcel.Datum("CC quadrupole", "e a0^2", np.array([0, 0, 1 / au2Q, 0, 0, 0, 0, 0, 0]).reshape((3, 3)))
+
+    assert compare_values(np.array([0, 0, 1.0]), onedebye.to_units("D"))
+    assert compare_values(np.array([[0, 0, 1.0], [0, 0, 0], [0, 0, 0]]), onebuckingham.to_units("D Å"))

setup.py

@@ -31,7 +31,7 @@
         package_data={'': [os.path.join('qcelemental', 'data', '*.json')]},
         setup_requires=[] + pytest_runner,
         python_requires='>=3.6',
-        install_requires=["numpy >= 1.12.0", "pint >= 0.10.0", "pydantic >= 1.5.0"],
+        install_requires=["numpy >= 1.12.0", "pint >= 0.10.0", "pydantic >=1.5.0,!=1.6.0"],
         extras_require={
             'docs': [
                 'numpydoc',