Gudrun files are not quite written in the correct format - Githubissues

disorderedmaterials / GudPy

6 stars 3 forks source link

Gudrun files are not quite written in the correct format #477

Closed trisyoungs closed 8 months ago

trisyoungs commented 8 months ago

In order to load a .txt formatted file written by GudPy into GudrunGUI one needs to make two corrections to the formatting:

The number of spaces between sample composition details and the text comment needs to be increased from 8 to 10. For example:
```
V  0  0.9485        Composition
```
...should be...
```
V  0  0.9485          Composition
```
An unused third parameter for the exponential values was removed some time ago, but is necessary for GudrunGUI not to choke on the file. For example:
```
0  1          Exponential amplitude and decay [1/Å]
```
...should be...
```
0  1  0          Exponential amplitude and decay [1/Å]
```