Temperatures #96
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Temperatures #96
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kay-ro
requested changes
Dec 18, 2024
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when running the
path="examples/data/lammps.h5amep"
traj= amep.load.traj(path)
tkin = amep.evaluate.Tkin(traj, nav=traj.nframes)
tkin4 = amep.evaluate.Tkin4(traj, nav=traj.nframes)
tosc = amep.evaluate.Tosc(traj, .1, nav=traj.nframes)
tconf = amep.evaluate.Tconf(traj,amep.utils.dr_wca, amep.utils.dr2_wca, nav=traj.nframes)
the shape of tkin4.frames is not just (nframes) but (nframes, nparticles) with all the same values.
…with returned shape of Tkin4.frames
|
The bugs and descriptions are fixed now. |
trying to fix deprecated actions/upload-artifact@v3
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Tkin, Tkin4, Tconf, and Tosc implemented. Please test the corresponding evaluate classes in detail:
amep.evaluate.Tkinamep.evaluate.Tkin4amep.evaluate.Toscamep.evaluate.TconfIf they run without any errors, please merge into develop. The new features can then be included in the next minor release.