Coordinate folding change #388
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…o cp2k and ase converters.
…f all atoms will have a value between 0 and 1
MBartkowiakSTFC
approved these changes
Mar 25, 2024
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I tried a few trajectories using the ASE converter. They all worked correctly:
- The extended XYZ trajectory ends up in the box, with all the atoms folded as expected,
- The Gaussian trajectory without a cell works the same if the folding is turned on or off.
Overall, it works just as expected.
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Description of work
DFTB H2O trajectory converted with the fold setting on.
Fixes
Fixes #372
To test
Check that the fold option is available for the ASE and CP2K conversion jobs in the GUI. Convert a trajectory that does not have all atom position inside the unit cell (DFTB H2O for example) with the fold setting on and check that they get folded into the unit cell in the 3D view.