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Adding band structure parser for cp2k version 8.1. #126

Merged
merged 19 commits into from
Feb 26, 2021
Merged

Adding band structure parser for cp2k version 8.1. #126

merged 19 commits into from
Feb 26, 2021

Commits on Feb 14, 2021

  1. Adding band structure parser for cp2k version 8.1.

    Holger-Dietrich Saßnick committed Feb 14, 2021
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Commits on Feb 17, 2021

  1. Update parser.py

    @hdsassnick
    hdsassnick authored Feb 17, 2021
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Commits on Feb 24, 2021

  1. Update aiida_cp2k/utils/parser.py 

    Co-authored-by: Aliaksandr Yakutovich <yakutovicha@gmail.com>
    @hdsassnick @yakutovicha
    hdsassnick and yakutovicha authored Feb 24, 2021
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  2. Update aiida_cp2k/utils/parser.py 

    Co-authored-by: Aliaksandr Yakutovich <yakutovicha@gmail.com>
    @hdsassnick @yakutovicha
    hdsassnick and yakutovicha authored Feb 24, 2021
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  3. Merge branch 'develop' into bandstructure_cp2kv8.1

    @hdsassnick
    hdsassnick authored Feb 24, 2021
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  4. Merged _parse_bands_cp2k81 into _parse_bands.

    Holger-Dietrich Saßnick committed Feb 24, 2021
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  5. Update parser.py

    @hdsassnick
    hdsassnick authored Feb 24, 2021
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  6. Bug fixes.

    Holger-Dietrich Saßnick committed Feb 24, 2021
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  7. More bug fixes.

    Holger-Dietrich Saßnick committed Feb 24, 2021
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Commits on Feb 25, 2021

  1. Parse cp2k-5.1 and cp2k-8.1 bands output differently.

    @yakutovicha
    yakutovicha committed Feb 25, 2021
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  2. Update test/test_parser.py

    @yakutovicha
    yakutovicha authored Feb 25, 2021
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  3. Update test/test_parser.py

    @yakutovicha
    yakutovicha authored Feb 25, 2021
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  4. Update aiida_cp2k/utils/parser.py

    @yakutovicha
    yakutovicha authored Feb 25, 2021
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  5. Update aiida_cp2k/utils/parser.py

    @yakutovicha
    yakutovicha authored Feb 25, 2021
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  6. Apply suggestions from code review

    @yakutovicha
    yakutovicha authored Feb 25, 2021
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  7. Small fix for the case that labels are not given.

    Holger-Dietrich Saßnick committed Feb 25, 2021
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Commits on Feb 26, 2021

  1. Rename parse_band with parse_kpoint.

    @yakutovicha
    yakutovicha committed Feb 26, 2021
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  2. fix comments

    @yakutovicha
    yakutovicha committed Feb 26, 2021
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  3. Apply suggestions from code review

    @yakutovicha
    yakutovicha authored Feb 26, 2021
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