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Upgrade to OpenMOPAC #2417

Merged
merged 14 commits into from
May 10, 2023
Merged

Upgrade to OpenMOPAC #2417

merged 14 commits into from
May 10, 2023

Commits on May 10, 2023

  1. switch to conda-force mopac in environment.yml, skip install step in CI

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  2. add libfortran for mopac, float cantera to potentially unsupported ver. 

    this might end up being blocked by the same PRs as before
    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  3. Use newer pydas and pydqed. 

    I have rebuilt pydas and pydqd in an environment with an updated version
of libgfortran-ng in hopes that pydas can be resolved with a modern
version of MOPAC. this process will need to be repeated for pydqed
    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  4. change mopac unit tests 

     - allowed difference is now 0.01% instead of zero decimal places (we can't expect that between different versions anyway)
    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  5. update documentation regarding use of MOPAC

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  6. delete NO_LICENSE and NO_MOPAC checks since it will now be included a… 

    …lways

I think the executable finding thing in mopac.py is going to fail
    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  7. format mopac.py with black, remove checks for old unsupported versions

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  8. fix typo (delta not selta), decrease required close enough, format wi… 

    …th black
    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  9. set reproduce threshold to half a percent

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  10. Update rmgpy/qm/mopac.py 

    Comment from review by @rwest

Co-authored-by: Richard West <r.west@northeastern.edu>
    @JacksonBurns @rwest
    JacksonBurns and rwest committed May 10, 2023
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  11. black formatting, rename variables for PEP8

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  12. module-level point group dictionary should be all caps (PEP8)

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  13. remove dead, untested, and undocumented MOPAC_DIR lines

    @JacksonBurns @rwest
    JacksonBurns authored and rwest committed May 10, 2023
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  14. Remove conda-forge::libgfortran-ng>=10.0 from environment.yml for MacOS 

    This package can't be found on MacOS, and apparently doesn't need 
to be specified explicitly for linux.
    @rwest
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