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148 handle changing symmetries in vasp #150

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148 handle changing symmetries in vasp #150

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Commits on Aug 18, 2023

  1. - Convert kpoints into a repeating quantity 

    - Tie each `kpoints` to `eigenvalues` on a `n_calc` base
    [email protected] committed Aug 18, 2023
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  2. Extend to vasprun.xml 

    TODO: distinguish for the case of single-point calculations
    [email protected] committed Aug 18, 2023
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  3. Handle single-point calculations, as well as older VASP versions wher… 

    …e the symmetry is not updated
    [email protected] committed Aug 18, 2023
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Commits on Aug 20, 2023

  1. Apply reviewer's comments

    Nathan committed Aug 20, 2023
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  2. Add index to self._kpoints_info + standardize output with last inde… 

    …x for k-point extraction
    Nathan committed Aug 20, 2023
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Commits on Aug 29, 2023

  1. Fix safety checks in parse_eigenvalues and kpoints_info

    Nathan committed Aug 29, 2023
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  2. Add test for eigenvalues in OUTCAR 

    TODO: correct the no. of extracted eigenvalues (and k-points) from vasprun.xml
    Nathan committed Aug 29, 2023
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Commits on Aug 30, 2023

  1. Extend tests to vasprun.xml

    Nathan committed Aug 30, 2023
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Commits on Sep 2, 2023

  1. Clarify distinction between eigenvalue k-points and the k-points samp… 

    …ling(broken)
    Nathan committed Sep 2, 2023
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Commits on Sep 11, 2023

  1. Rewrite XML parser functionalities

    Nathan committed Sep 11, 2023
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  2. Add automatic conversion of numbers + Rectify output to repeat tags i… 

    …f there are multiple
    Nathan committed Sep 11, 2023
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