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bskinn / run_jensen

Automation of ORCA M-L computations in the vein of Jensen, J Chem Phys 126, 014103 (2007)
MIT License
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repo: Code routine to rebuild jensen.h5 #7

Closed bskinn closed 9 years ago

bskinn commented 9 years ago

Given a directory full of computation results, code a function to take those results and rebuild the entire HDF5 file structure within a provided repo.

Essentially, it would replicate the run_mono and run_dia calls just without needing to actually re-run the computations. The only item I can think of that would be tricky is the successful converger, which would probably be detectable just by a string search which is only detectable by a simple string search where the template is carefully crafted. Comment cruft could confound.

Also enable rebuild of only a single diatomic/charge/mult/refmult, by passing a tuple like that used for continue_dia(? Possibly obviated by skip_if_good structure.)

bskinn commented 9 years ago

Implementing on branch recover

bskinn commented 9 years ago

Still need to implement check-and-skip of each mgp (for atoms) and rgp (for diatomics) if data is there and converger is okay. Should suffice just to check if the h5_names.converger dataset exists and is not fail_conv, and skip the import if both of these are true.

Should also convert .txt, .xyz and .hess magic strings to use DEF.File_Extensions instead.

bskinn commented 9 years ago

May be some corner cases to cope with, but the core functionality appears solid.