From d3b7d490b48a9df06f6925d696641910b7eec849 Mon Sep 17 00:00:00 2001 From: "Andy S. Anker" Date: Wed, 27 Sep 2023 15:20:35 +0200 Subject: [PATCH] Update README.md --- README.md | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index d311c10..b4945d6 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,7 @@ Here, we provide an optimised code for the calculation of the Debye scattering e 1. [Usage](#usage) 1. [Interactive mode](#interactive-mode-at-google-colab) 2. [Install locally](#install-locally) + 3. [Example usage](#example-usage) 2. [Authors](#authors) 3. [Cite](#cite) 4. [Contributing to the software](#contributing-to-the-software) @@ -30,11 +31,23 @@ or python setup.py install ``` -To verify that __DebyeCalculator__ have been installed properly, try calling the help argument. +## Example usage +```python +from DebyeCalculator.XXXX import DebyeCalculator + +calc = DebyeCalculator() + +# Change parameters +calc.update_parameters(XXXXX) + +# Calculate Iq +Q, I = calc.iq(XYZ_file) + +# Calculate Sq +Q, S = calc.sq(XYZ_file) +..... + ``` -DebyeCalculator --help -``` -This should output a list of possible arguments for running __DebyeCalculator__ and indicate that it could find the package! # Authors __Frederik L. Johansen__1, 2