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Add Wrapper for Atomsk Structure Creation #260

Merged
merged 15 commits into from
Sep 16, 2021
Merged

Add Wrapper for Atomsk Structure Creation #260

merged 15 commits into from
Sep 16, 2021

Commits on Jun 29, 2021

  1. Add atomsk wrapper

    @pmrv
    pmrv committed Jun 29, 2021
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  2. Add simple docstring

    @pmrv
    pmrv committed Jun 29, 2021
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  3. Add docstring to create

    @pmrv
    pmrv committed Jun 29, 2021
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  4. Document method translation scheme

    @pmrv
    pmrv committed Jun 29, 2021
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Commits on Jun 30, 2021

  1. Document builder methods

    @pmrv
    pmrv committed Jun 30, 2021
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  2. Add tests

    @pmrv
    pmrv committed Jun 30, 2021
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  3. Add tests and raise error on atomsk failure

    @pmrv
    pmrv committed Jun 30, 2021
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  4. Add metadata

    @pmrv
    pmrv committed Jun 30, 2021
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  5. Simplify hkl check 

    Co-authored-by: Liam Huber <liam.huber@gmail.com>
    @pmrv @liamhuber
    pmrv and liamhuber committed Jun 30, 2021
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  6. Add missing import

    @pmrv
    pmrv committed Jun 30, 2021
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Commits on Aug 11, 2021

  1. Use a named output file instead of stdout

    @pmrv
    pmrv committed Aug 11, 2021
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Commits on Aug 19, 2021

  1. Remove missing import

    @pmrv
    pmrv committed Aug 19, 2021
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Commits on Sep 8, 2021

  1. Revert "Use a named output file instead of stdout" 

    This reverts commit 3a6a247.
    @pmrv
    pmrv committed Sep 8, 2021
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  2. Guard atomsk code behind shutil.which("atomsk") 

    This will ensure it's only available when installed
    @pmrv
    pmrv committed Sep 8, 2021
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Commits on Sep 15, 2021

  1. Correct import and fix check for binary

    @pmrv
    pmrv committed Sep 15, 2021
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