to_jdftxinfile
method for JDFTXOutfile
#4408
Merged
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Summary
Major changes:
to_jdftxinfile
for JDFTXOutfile(Slice)-- Uses internal
JDFTXInfile
andStructure
to create a newJDFTXInfile
object that can be ran to restart a calculationstrip_structure_tags
forJDFTXInfile
-- Strips all structural tags from a
JDFTXInfile
for creating equivalentJDFTXInfile
objects with updated associated structuresFloatTag
to anIntTag
minval
field for certainFloatTag
s which prevent writing error-raising values-- Certain tag options in JDFTx can internally be the minimum value, but trying to pass the minimum value will raise an error
Todos
to_jdftxinfile
-- I know the function works from having used it, but I haven't written in an explicit test for it yet.
>=
operator-- Remove references to deprecated fields
-- Begin phasing out redundant fields
--- i.e.
JDFTXOutfile.lattice
redundant toJDFTXOutfile.structure.lattice.matrix
-- Generalize how optimization logs are stored in outputs module objects
--- Fields like
grad_K
are part of a broad group of values that can be logged for an optimization step, and the fields present in each log varies a lot more than I previously thought when I initially wrote the JDFTx outputs module. Generalizing how these are stored into a dictionary of arbitrary keys should make the outputs module more robust, as well as helping reduce the bloat in the outputs module.