Added tmpdir functionality for MDs, fixed calculator bug #395
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hydra.run.dircan now be used to pass a temporary directory for MD simulations. File I/O will be carried out in this directory. Results will be copied to the specifiedsimulation_dironce the simulation has finished and the temporary directory will be deleted.Added a custom
tmpdirresolver, which will create a temporary directory on the local filesystem using thetempfilepackage. This can be called e.g. ashydra.run.dir='${tmpdir:}'Fixed a bug in the
schnetpack.md.calculators.MDCalculatorbase class, which would cause memory leaks during a MD run due to accumulating computational graphs. Graph building can be toggled again by settinggradients_required=Trueif desired.