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PostQE is now building with CMake, removed the QE download. #5

Merged
merged 10 commits into from
Jun 9, 2023
Merged

PostQE is now building with CMake, removed the QE download. #5

merged 10 commits into from
Jun 9, 2023

Commits on May 23, 2023

  1. PostQE is now building with CMake, removed the QE download.

    @enricosiagri
    enricosiagri committed May 23, 2023
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Commits on May 24, 2023

  1. commented EXTENDED_ARG as it was imported but never used and a minor … 

    …tweak in the setup.py file
    @enricosiagri
    enricosiagri committed May 24, 2023
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Commits on May 30, 2023

  1. adapt pyqe build setup to multistring libraries 

    e.g. mkl
    @pietrodelugas
    pietrodelugas committed May 30, 2023
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Commits on May 31, 2023

  1. several changes: 

    1. refactoring get_eigenvalues for efficiency:
   * all eigenvalues are read from xml and chached in an array
   * get_eigevalues retrieves a slice of the cache array

2. If schema is not provided in input the calculator looks for the
   data-file-schema.xml file and fetches the schema indicated therein
    @pietrodelugas
    pietrodelugas committed May 31, 2023
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  2. for nspin 2 the two doses are plotted

    @pietrodelugas
    pietrodelugas committed May 31, 2023
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Commits on Jun 7, 2023

  1. fixing band structure methods 

    forgotten things about calculator
    @pietrodelugas
    pietrodelugas committed Jun 7, 2023
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  2. fix cli emin emax

    @pietrodelugas
    pietrodelugas committed Jun 7, 2023
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  3. updating example 2

    @pietrodelugas
    pietrodelugas committed Jun 7, 2023
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  4. updating example3

    @pietrodelugas
    pietrodelugas committed Jun 7, 2023
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Commits on Jun 9, 2023

  1. wrappers cropped to only definition and documentation

    @pietrodelugas
    pietrodelugas committed Jun 9, 2023
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