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Fix env #652

Merged
merged 5 commits into from
May 14, 2023
Merged

Fix env #652

merged 5 commits into from
May 14, 2023

Commits on May 13, 2023

  1. Create new wip without nosetests

    @kfir4444
    kfir4444 committed May 13, 2023
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  2. Update arc_env file 

    This is due to the recent rmg environment update. removed nosetests (deprecated), xTB (not needed) and updated numpy and cantera versions. Also added anaconda channel, for openssl.
    @kfir4444
    kfir4444 committed May 13, 2023
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  3. Change where we look for xtb 

    It appears we did not fully update which xtb we use. Even though we installed xtb_env (xtb = 6.6.0), we kept using xtb in arc_env (xtb = 6.3.3)
    @calvinp0 @kfir4444
    calvinp0 authored and kfir4444 committed May 13, 2023
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  4. XTB 6.3.3 

    Since we updated numpy on the arc_env, it allowed us inadvertently to update our xtb to 6.6.0 which means we were not writing the correct input file for xtb anymore (STILL TO BE ASSESSED)
Thus, we need to revert our xtb_env to 6.3.3 for the time being
    @calvinp0
    calvinp0 committed May 13, 2023
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  5. Clean up paths for xtb_path

    @calvinp0
    calvinp0 committed May 13, 2023
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