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out.xml Parser Changes #29

Merged
merged 13 commits into from
Mar 22, 2021
Merged

out.xml Parser Changes #29

merged 13 commits into from
Mar 22, 2021

Commits on Mar 16, 2021

  1. Add bz integration mode and number of kpoints to output 

    bandgap only parsed in histogram mode
    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  2. I don't actually need to calculate the hash myself 

    this way looking at the cache it should be obvious which versions were already obtained
    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  3. Remove bandgap also for dos calculation with tria or tetra integration

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  4. Remove targetStructureClass form parsing tasks

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  5. Adapt outxml_parser tests

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  6. Rename distance output

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  7. pre-commit run

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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  8. Adjust the outxml_parser test that was fixed on the develop branch

    @janssenhenning
    janssenhenning committed Mar 16, 2021
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Commits on Mar 17, 2021

  1. Compact relax force and position output into one entry with all atoms… 

    … in the out_dict

renamed to 'force_atoms', 'abspos_atoms' and 'force_largest_component'
    @janssenhenning
    janssenhenning committed Mar 17, 2021
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Commits on Mar 19, 2021

  1. Raise version number of out.xml parser

    @janssenhenning
    janssenhenning committed Mar 19, 2021
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  2. Adapt fleur out.xml tests, which include the version number

    @janssenhenning
    janssenhenning committed Mar 19, 2021
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  3. Merge remote-tracking branch 'origin/develop' into outxmlparser_changes

    @janssenhenning
    janssenhenning committed Mar 19, 2021
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  4. forces should also be in minimal mode of outxml_parser if the mode re… 

    …quirements are fullfilled
    @janssenhenning
    janssenhenning committed Mar 19, 2021
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