feat: allow to provide wavelength

.github/workflows/flaskapp.yml

@@ -7,7 +7,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [3.7, 3.8]
+        python-version: [3.6, 3.7, 3.8]
 
     steps:
       - uses: actions/checkout@v2

README.md

@@ -10,9 +10,13 @@ REST-API built with flask that exposes [pymatgen](https://duckduckgo.com/?q=pyma
 - `GET` to `/` shows the `README.md`
 - `GET` to `/health` shows status information (for debugging)
 - `POST` to `/api/predictxrd` with `structurefile` data (CIF as string) returns:
+
   - `x`: with the 2 theta positions of the reflexes
   - `y`: intensity of the reflexes
   - `hkl` array of objects `{hkl: , multiplicity: }`
 
   if you also provide `jcamp=true` you will receive
+
   - `jcamp`: a string of the JCAMP-DX file with the predicted pattern
+
+  you can also specify a `wavelength` which must be one of the following strings: CuKa, CuKa2, CuKa1, CuKb1, MoKa, MoKa2, MoKa1, MoKb1, CrKa, CrKa2, CrKa1, CrKb1, FeKa, FeKa2, FeKa1, FeKb1, CoKa, CoKa2, CoKa1, CoKb1, AgKa, AgKa2, AgKa1, AgKb1.

app.py

@@ -8,6 +8,7 @@
 from flask import Flask, abort, jsonify, request
 from flask_cors import CORS
 from pymatgen import Structure
+from pymatgen.analysis.diffraction.xrd import WAVELENGTHS
 
 from xrd_tools import calculate_pattern
 
@@ -70,6 +71,13 @@ def predictxrd():
         abort(500, "Could not read structure")
 
     wavelength = "CuKa"
+    try:
+        if request.form["wavelength"] in list(WAVELENGTHS.keys()):
+            extension = request.form["extension"]
+        else:
+            abort(400, "This wavelength is not implemented")
+    except Exception:  # pylint:disable=broad-except
+        pass
 
     try:
         output_dict = calculate_pattern(structure, wavelength, return_jcamp)