Code

Workshop fixes#114

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sudarshanv01 merged 35 commits intomastervasp-dev/py4vasp:masterfrom workshop-fixesvasp-dev/py4vasp:workshop-fixesCopy head branch name to clipboardNov 6, 2023

+49-28

Commits

Commits on Aug 1, 2023

• Convert a Series to a frame through the to_frame method in Series

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• Implement to_frame for sequence of series

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• Alter to_frame to allow it to take in multiple y-inputs

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• Refactor to_frame

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• Add width to series

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Commits on Aug 2, 2023

• assert in to_frame that the dimension of weight and y is the same

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• Allow different length series to to_frame

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• Create the to_csv method

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• Implement to_csv method in the Mixin class

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Commits on Aug 3, 2023

• Add to_csv and to_frame to the Mixin class

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• Apply black and isort

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• Added not_core to tests needing pandas

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• black and isort code formatting

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• Added more not_core to graph tests

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• Change resolve to absolute when getting absolute path for mixin tests

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• Added documentation for the and methods

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• Update developer depedencies with ipykernel

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• Merge branch 'vasp-dev:master' into master

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• Allow install github actions to run on pull requests

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• Merge branch 'master' of github.com:sudarshanv01/py4vasp

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• Added pip installation of ipykernel into install.yaml

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• Merge branch 'vasp-dev:master' into master

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• add pre-commit-config.yaml and pre-commit as a dependency

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• Merge branch 'master' of github.com:sudarshanv01/py4vasp

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Commits on Sep 10, 2023

• Merge branch 'master' of github.com:vasp-dev/py4vasp

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Commits on Sep 25, 2023

• Merge branch 'master' of github.com:vasp-dev/py4vasp

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Commits on Oct 4, 2023

• Merge branch 'master' of github.com:vasp-dev/py4vasp

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• allow scale to be a numpy float

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• Expose MLFFErrorAnalysis

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Commits on Oct 5, 2023

• Fix calling plot with keyword arguments

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• fix string fix-length issue for MD energy plotting

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• Merge branch 'workshop-fixes' of github.com:vasp-dev/py4vasp into workshop-fixes

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Commits on Oct 6, 2023

• Replace calculations import with py4vasp import

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• Fix access to hdf5 files for trajectories

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• Merge branch 'workshop-fixes' of github.com:vasp-dev/py4vasp into workshop-fixes

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