Merge pull request #11 from Taimin/master

Debugging and add dependencies

Author: Taimin

edtools/scattering_factor.py

@@ -5,6 +5,7 @@
 import numpy as np
 import pandas as pd
 import tkinter as tk
+from pathlib import Path
 from tkinter import *
 from tkinter.ttk import *
 
@@ -14,6 +15,8 @@
 from matplotlib.figure import Figure
 from matplotlib.backends.backend_tkagg import FigureCanvasTkAgg, NavigationToolbar2Tk
 
+atomlib  = Path(__file__).parent / "atomlib.yaml"
+
 FitResult_4p = namedtuple('FitResult_4p', 'a0 b0 a1 b1 a2 b2 a3 b3 c'.split())
 FitResult_5p = namedtuple('FitResult_5p', 'a0 b0 a1 b1 a2 b2 a3 b3 a4 b4 c'.split())
 
@@ -573,7 +576,7 @@ def __init__(self, parent):
         frame.pack(side='top', fill='x', expand=False, padx=5, pady=5)
 
     def init_vars(self):
-        with open('atomlib.yaml', 'r') as f:
+        with open(atomlib, 'r') as f:
             self.scat_factor_lib = yaml.load(f, Loader=yaml.Loader)
 
         self.element = ""

setup.py

@@ -63,7 +63,8 @@
         'numpy==1.*,>=1.18.2',
         'pandas==1.*,>=1.0.3',
         'scipy==1.*,>=1.4.1',
-        'uncertainties==3.*,>=3.1.2'],
+        'uncertainties==3.*,>=3.1.2',
+        'lmfit>=1.0.0'],
     extras_require={
         'dev': [
             'check-manifest',