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AndySAnker authored Sep 27, 2023
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Expand Up @@ -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)
Expand All @@ -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__<sup>1</sup><sup>, 2</sup>
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