From d3843a1e1590aeb642a0bb3b650b9f8669f54bec Mon Sep 17 00:00:00 2001
From: Michelle Richer <michellericher93@gmail.com>
Date: Fri, 8 Mar 2024 11:13:11 -0500
Subject: [PATCH] Remove unit module; use scipy.constants

---
 atomdb/__init__.py               |  2 --
 atomdb/datasets/nist/__init__.py | 11 ++++++++---
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/atomdb/__init__.py b/atomdb/__init__.py
index b061614c..e04c7dfb 100644
--- a/atomdb/__init__.py
+++ b/atomdb/__init__.py
@@ -18,8 +18,6 @@
 
 from atomdb.version import *
 
-from atomdb.units import *
-
 from atomdb.api import *
 
 from atomdb.promolecule import *
diff --git a/atomdb/datasets/nist/__init__.py b/atomdb/datasets/nist/__init__.py
index a46a8061..0e568dff 100644
--- a/atomdb/datasets/nist/__init__.py
+++ b/atomdb/datasets/nist/__init__.py
@@ -15,12 +15,12 @@
 
 r"""NIST compile function."""
 
-from tempfile import NamedTemporaryFile
-
 import os
 
 import numpy as np
 
+from scipy import constants
+
 import h5py as h5
 
 import csv
@@ -88,6 +88,8 @@ def run(elem, charge, mult, nexc, dataset, datapath):
         if not mult == mults[0]:
             raise ValueError(f"{elem} with {charge} and multiplicity {mult} not available.")
         energy = energy[0]
+        # Convert energy to Hartree from cm^{-1}
+        energy *= 2 * constants.centi * constants.Rydberg
     elif -2 <= charge < 0:
         # Anions
         # Get the multiplicity (the one with lowest energy) from the corresponding neutral
@@ -125,13 +127,16 @@ def run(elem, charge, mult, nexc, dataset, datapath):
     table_mus = [row for row in table_mus if len(row[1]) > 0]
     table_etas = data[tabid[2] :]
     table_etas = [row for row in table_etas if len(row[1]) > 0]
-    # Get property at table(natom, charge)
+    # Get property at table(natom, charge); convert to Hartree
     colid = table_ips[0].index(str(charge))
     ip = float(table_ips[natom][colid]) if len(table_ips[natom][colid]) > 1 else None
+    ip *= constants.eV / (2 * constants.Rydberg * constants.h * constants.c)
     colid = table_mus[0].index(str(charge))
     mu = float(table_mus[natom][colid]) if len(table_mus[natom][colid]) > 1 else None
+    mu *= constants.eV / (2 * constants.Rydberg * constants.h * constants.c)
     colid = table_etas[0].index(str(charge))
     eta = float(table_etas[natom][colid]) if len(table_etas[natom][colid]) > 1 else None
+    eta *= constants.eV / (2 * constants.Rydberg * constants.h * constants.c)
 
     # Return Species instance
     return atomdb.Species(