diff --git a/docs/examples/compareC60PDFs_objcryst.py b/docs/examples/compareC60PDFs_objcryst.py index 62e705d..c635c20 100755 --- a/docs/examples/compareC60PDFs_objcryst.py +++ b/docs/examples/compareC60PDFs_objcryst.py @@ -37,11 +37,11 @@ # calculate PDF by real-space summation pc0 = PDFCalculator(**cfg) -r0, g0 = pc0(c60) +r0, g0 = pc0(mc60) # calculate PDF using Debye formula pc1 = DebyePDFCalculator(**cfg) -r1, g1 = pc1(c60) +r1, g1 = pc1(mc60) gd = g0 - g1 # plot both results and the difference curve diff --git a/news/fix-example.rst b/news/fix-example.rst new file mode 100644 index 0000000..6201c24 --- /dev/null +++ b/news/fix-example.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Fixed example to pass correct Molecule structure for PDF comparison + +**Security:** + +*