save progress, resolve conflicts

Author: yucongalicechen

src/diffpy/labpdfproc/labpdfprocapp.py

@@ -3,27 +3,27 @@
 from pathlib import Path
 
 from diffpy.labpdfproc.functions import apply_corr, compute_cve
-from diffpy.labpdfproc.tools import load_user_metadata, set_wavelength
+from diffpy.labpdfproc.tools import known_sources, load_user_metadata, set_wavelength
 from diffpy.utils.parsers.loaddata import loadData
 from diffpy.utils.scattering_objects.diffraction_objects import XQUANTITIES, Diffraction_object
 
-WAVELENGTHS = {"Mo": 0.71, "Ag": 0.59, "Cu": 1.54}
-known_sources = [key for key in WAVELENGTHS.keys()]
-
 
 def get_args():
     p = ArgumentParser()
     p.add_argument("mud", help="Value of mu*D for your " "sample. Required.", type=float)
     p.add_argument("-i", "--input-file", help="The filename of the " "datafile to load")
     p.add_argument(
-        "-a", "--anode-type", help=f"X-ray source, allowed " f"values: {*[known_sources], }", default="Mo"
+        "-a",
+        "--anode-type",
+        help=f"The type of the x-ray source. Allowed values are "
+        f"{*[known_sources], }. Either specify a known x-ray source or specify wavelength",
+        default="Mo",
     )
     p.add_argument(
         "-w",
         "--wavelength",
-        help="X-ray source wavelength. Not needed if the anode-type "
-        "is specified. This will override the wavelength if anode "
-        "type is specified",
+        help="X-ray source wavelength in angstroms. Not needed if the anode-type "
+        "is specified. This wavelength will override the anode wavelength if both are specified",
         default=None,
         type=float,
     )

src/diffpy/labpdfproc/tests/test_tools.py

@@ -1,9 +1,10 @@
 import argparse
+import re
 from argparse import ArgumentParser
 
 import pytest
 
-from diffpy.labpdfproc.tools import load_user_metadata, set_wavelength
+from diffpy.labpdfproc.tools import known_sources, load_user_metadata, set_wavelength
 
 params2 = [
     ([None, None], [0.71]),
@@ -22,16 +23,19 @@ def test_set_wavelength(inputs, expected):
 
 
 params3 = [
-    ([None, "invalid"]),
-    ([0, None]),
-    ([-1, "Mo"]),
+    (
+        [None, "invalid"],
+        [f"Anode type not recognized. please rerun specifying an anode_type from {*known_sources, }"],
+    ),
+    ([0, None], ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength"]),
+    ([-1, "Mo"], ["No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength"]),
 ]
 
 
-@pytest.mark.parametrize("inputs", params3)
-def test_set_wavelength_bad(inputs):
-    with pytest.raises(ValueError):
-        actual_args = argparse.Namespace(wavelength=inputs[0], anode_type=inputs[1])
+@pytest.mark.parametrize("inputs, msg", params3)
+def test_set_wavelength_bad(inputs, msg):
+    actual_args = argparse.Namespace(wavelength=inputs[0], anode_type=inputs[1])
+    with pytest.raises(ValueError, match=re.escape(msg[0])):
         actual_args.wavelength = set_wavelength(actual_args)
 
 

src/diffpy/labpdfproc/tools.py

@@ -20,12 +20,12 @@ def set_wavelength(args):
 
     """
     if args.wavelength is not None and args.wavelength <= 0:
-        raise ValueError("Please rerun the program specifying a positive float number.")
+        raise ValueError(
+            "No valid wavelength. Please rerun specifying a known anode_type or a positive wavelength"
+        )
     if not args.wavelength and args.anode_type and args.anode_type not in WAVELENGTHS:
         raise ValueError(
-            f"Invalid anode type {args.anode_type}. "
-            f"Please rerun the program to either specify a wavelength as a positive float number "
-            f"or specify anode_type as one of {known_sources}."
+            f"Anode type not recognized. please rerun specifying an anode_type from {*known_sources, }"
         )
 
     if args.wavelength:
@@ -67,3 +67,6 @@ def load_user_metadata(args):
 # question 2: more than one =?
 # if i have key is hello, value is hello=world, then i can have hello=hello=world to process okay
 # if i have = in key then it's still processing as value => would this be an issue?
+
+
+# user specified the same key: same key we defined, same key they defined