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Velocity and geometry units added to output files. #200

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@JanosJiri JanosJiri commented Jan 23, 2025

The units of geometries and velocities are lacking in their respective output files. I've spent time looking for the right units of velocities in ABIN several times (because I always forget) and others in Prague have the same issue. I suggest to add the units of geometries and especially velocities to their respective output files.

The proposed way adds the units to every single geometry/velocity such that if someone greps specific geometries/velocities, the information about the unit is kept. Alternatively, the unit could be added to a header, but this would add one extra line and could break loads of existing scripts grepping from movie.xyz or velocities.xyz. What I propose is left for discussion @danielhollas , but adding this would save a lot of time for many people.

FYI, all the tests are failing because of the added units to the files but I did not mend the tests before (or if) we agree on the precise way of adding them.

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Thanks! I basically agree with all you wrote, and the approach looks reasonable. I'll think a bit more about the wording/ formatting later today.

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