Log MD trajectories with `dyn.attach(LogMd()(atoms)).
Project description
link
Try
pip install logmd
git clone https://github.com/log-md/logmd && cd logmd
python demo.py # assumes https://github.com/orbital-materials/orb-models is installed
or
from logmd import LogMD
logmd = LogMD(num_workers=2)
dyn.attach(lambda: logmd(atoms), interval=4)
dyn.run(steps)
or
> logmd 1crn.pdb # also works for trajectories
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