Small change to gunzip
to allow better restarting
#476
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Small change to
gunzip
to allow better restartingProposed change to make resuming of long-running calculations easier
If we want to resume a calculation
VaspJob
incustodian
has anauto_continue
argument. This makes sure thatCONTCAR
is copied toPOSCAR
whenever possible.https://github.com/materialsproject/custodian/blame/26bf28a4b15b1253c955f3f8d6bd427bbc398e3a/custodian/vasp/jobs.py#L209-L229
So setting something like this at job creation or setting it in a restart script/CLI will be useful.
For a given maker:
However, most of the VASP jobs in
atomate2
will copy fromprev_dir
first and thus overwrite the current state of the directory. In most cases, this will just error out becauseforce_overwrite=False
by default.For proper restarting: the
copy_vasp_files
function should make sure it does not overwrite existing files.This is currently not possible. This PR changes the
gunzip
function to acceptforce="skip"
as an argument.