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@shivupa shivupa commented Sep 26, 2021

This is a (?proposal) WIP PR to allow for the parsing of multiple jobs in a single file.

For a simple example:

# to form temp:
# cat dvb_sp_hf.out &>> temp
# cat dvb_sp_hf.out &>> temp

import cclib
print("Single Job Single File")
a = cclib.ccopen("dvb_sp_hf.out")
print(a.parse())

print("Multiple Jobs Single File")
b = cclib.ccopen("temp")
print(b.parse())

The single job still creates a single ccData object and the multiple job file creates a list of ccData objects:

Single Job Single File
<cclib.parser.data.ccData_optdone_bool object at 0x7f61d99cb6a0>
Multiple Jobs Single File
[<cclib.parser.data.ccData_optdone_bool object at 0x7f61db8f85e0>, <cclib.parser.data.ccData_optdone_bool object at 0x7f61db8f8610>]

Things that I know still need to be fixed:

  • ccframe
  • ccwrite
  • False positives? (BOMD, Geometry scans, others)

Closes #657

@berquist
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Can you put this behind the --future flag, which we can then remove/make default for 2.x?

@berquist
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Poke for rebase

@berquist berquist modified the milestones: v2.0, v2.0a Mar 22, 2024
@berquist
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I changed the milestone to the 2.0 alpha but we're only going to implement this for the new parser combinators, not the old/existing infrastructure.

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Support multistep jobs generally

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