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Add raw parser of Lowdin charges from projwfc output file #425

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wants to merge 10 commits into from
Closed

Add raw parser of Lowdin charges from projwfc output file #425

wants to merge 10 commits into from

Commits on Oct 19, 2019

  1. Initial implementation of raw parsing of Lowdin charges from projwfc

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  2. improve docstring

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  3. fix for negative numbers

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  4. Merge remote-tracking branch 'upstream/develop' into raw-parse-projwf… 

    …c-lowdin
    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  5. Fix merge error

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  6. reduce test file size

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  7. replace spaces in keys with '_' (to allow use with AttributeDict)

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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  8. added lowdin output node to ProjwfcCalculation

    @chrisjsewell
    chrisjsewell committed Oct 19, 2019
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Commits on Oct 20, 2019

  1. NamelistsCalculation: replace deprecated retrieve_singlefile_list… 

    … with `retrieve_temporary_list`
    @chrisjsewell
    chrisjsewell committed Oct 20, 2019
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  2. Add default test for ProjwfcCalculation and move aiida.out to ``r… 

    …etrieve_temporary_list``
    @chrisjsewell
    chrisjsewell committed Oct 20, 2019
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