Description of the error
We converted a trajectory in the extended XYZ format using the ASE converter. It was a system with a unit cell and periodic boundary conditions both defined in the trajectory file. However, the MDANSE trajectory after the conversion does not contain this information.
Describe the expected result
The trajectory information should indicate that the system is periodic.
Describe the actual result
The value for periodic boundary conditions was shown to be False.
Suggested fix
Manual test of the ASE loader to verify that ASE correctly reads the unit cell information.
Changes to the MDANSE code to make sure that the unit cell information is stored.
Description of the error We converted a trajectory in the extended XYZ format using the ASE converter. It was a system with a unit cell and periodic boundary conditions both defined in the trajectory file. However, the MDANSE trajectory after the conversion does not contain this information.
Describe the expected result The trajectory information should indicate that the system is periodic.
Describe the actual result The value for periodic boundary conditions was shown to be False.
Suggested fix
Additional details N/A