Merge pull request #134 from Spin-Chemistry-Labs/133-fix-missing-path…

…-import

Add missing imports

examples/kinetics_simple.py

@@ -6,7 +6,8 @@
 import graphviz
 import matplotlib.pyplot as plt
 import numpy as np
-from radicalpy.classical import Rate, RateEquations, latex_eqlist_to_align, latexify
+from radicalpy.classical import (Rate, RateEquations, latex_eqlist_to_align,
+                                 latexify, reaction_scheme)
 
 
 def main():
@@ -70,7 +71,7 @@ def main():
     # for eq in latexify(off):
     #     print(eq)
     # print(latex_eqlist_to_align(latexify(off)))
-    reaction_scheme(on)
+    reaction_scheme(__file__, on)
 
 
 if __name__ == "__main__":

radicalpy/classical.py

@@ -1,8 +1,10 @@
 #!/usr/bin/env python
 
 
+from pathlib import Path
 from typing import Tuple
 
+import dot2tex
 import graphviz
 import numpy as np
 import scipy as sp
@@ -126,7 +128,7 @@ def __getitem__(self, keys: list) -> np.ndarray:
         return np.sum([self.result[:, self.indices[k]] for k in ks], axis=0)
 
 
-def reaction_scheme(rate_equations: dict):
+def reaction_scheme(path: str, rate_equations: dict):
     data = [
         (v1, v2, edge.label)
         for v1, rhs_data in rate_equations.items()
@@ -142,9 +144,10 @@ def reaction_scheme(rate_equations: dict):
             G.node(v2, texlbl=f"${v2}$")
             G.edge(v2, v1, edge, texlbl=f"${edge}$")
 
-    path = Path(f"{__file__[:-3]}_graph.tex")
+    if not path.endswith("tex"):
+        path += ".tex"
     texcode = dot2tex.dot2tex(G.source)
-    path.write_text(texcode)
+    Path(path).write_text(texcode)
 
 
 def _random_theta_phi():

requirements.txt

@@ -8,3 +8,4 @@ seaborn
 sympy
 tqdm
 graphviz
+dot2tex