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Implement CommonBandsWorkChain for CASTEP #258

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Implement CommonBandsWorkChain for CASTEP #258

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Commits on Nov 4, 2021

  1. Added the CASTEP oxide-validation protocol

    @zhubonan
    zhubonan committed Nov 4, 2021
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Commits on Nov 5, 2021

  1. Update for CASTEP

    @zhubonan
    zhubonan committed Nov 5, 2021
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Commits on Nov 10, 2021

  1. Merge branch 'master' into castep

    @zhubonan
    zhubonan committed Nov 10, 2021
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  2. Do not write checkpoint - they are huge !

    @zhubonan
    zhubonan committed Nov 10, 2021
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Commits on Nov 13, 2021

  1. Commit changes of the protocol.yml

    @zhubonan
    zhubonan committed Nov 13, 2021
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Commits on Nov 18, 2021

  1. Added set with increased kspacing

    @zhubonan
    zhubonan committed Nov 18, 2021
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Commits on Jan 13, 2022

  1. Merge remote-tracking branch 'aiidateam' into castep

    @zhubonan
    zhubonan committed Jan 13, 2022
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  2. Initial commit for the CASTEP common workchain

    @zhubonan
    zhubonan committed Jan 13, 2022
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  3. Updated the generation for CASTEP

    @zhubonan
    zhubonan committed Jan 13, 2022
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  4. Fix typo

    @zhubonan
    zhubonan committed Jan 13, 2022
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  5. Remove the limitor of the protocols

    @zhubonan
    zhubonan committed Jan 13, 2022
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Commits on Jan 21, 2022

  1. Update the generator codes

    @zhubonan
    zhubonan committed Jan 21, 2022
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Commits on Mar 11, 2022

  1. Rename the protocol to verification-PBE-v1

    @zhubonan
    zhubonan committed Mar 11, 2022
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  2. Update the protocol

    @zhubonan
    zhubonan committed Mar 11, 2022
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  3. Merge remote-tracking branch 'aiidateam/master' into castep

    @zhubonan
    zhubonan committed Mar 11, 2022
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Commits on Mar 12, 2022

  1. Fix the handling of soft elements 

    Only apply a minimum cut off if cut off energy is not explicitly
set already.
    @zhubonan
    zhubonan committed Mar 12, 2022
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  2. Fix the handling

    @zhubonan
    zhubonan committed Mar 12, 2022
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Commits on Mar 13, 2022

  1. Fix the soft_elements.yml 

    The Y and No elements expanded into Y and No....
    @zhubonan
    zhubonan committed Mar 13, 2022
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Commits on Apr 12, 2022

  1. Updated CASTEP protcol 

    Added modified pseudopotentials for lanthides and actinides.
    @zhubonan
    zhubonan committed Apr 12, 2022
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Commits on Apr 27, 2022

  1. Added extractor of TS term for CASTEP

    @zhubonan
    zhubonan committed Apr 27, 2022
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