Code

Final simple fixes ruff#41

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Merged

mcocdawc merged 44 commits intomaintroyvvgroup/quemb:mainfrom final_simple_fixes_rufftroyvvgroup/quemb:final_simple_fixes_ruffCopy head branch name to clipboardDec 4, 2024

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Commits

Commits on Nov 26, 2024

• introduced quemb namespace

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  3a44754

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• updated docs with quemb namespace

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  2c13894

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• removed wrong __init__.py

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• updated mypy settings

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• add check for assumed failing function

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• improved docstring adder

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• small reformatting

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  3788b0b

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• fixed rdm test

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• changed molbe.BE.localize to be properly defined as method

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• turned kbe localization into mixin

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• Revert "changed molbe.BE.localize to be properly defined as method"

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• turned molBE localize into method via mixin

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• moved molbe.external to shared.external

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• turned get_be_error_jacobian into free function

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• moved definition of molbe.optimize

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• added ISSUES and TODOs

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• moved molbe RDM methods into the molbe class

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• moved kbe.BE.optimize into the class definition

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• no more imports in class definitions

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• Replace dangerous double leading underscores with trailing ones

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Commits on Nov 27, 2024

• fixed indentation

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  57ac99a

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• fixed formatting

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• added py.typed file to quemb

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• added TODO

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• use approx cumulant in molbe octane rdm test

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• added correct Optional specifier

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• moved ncore_ from molbe.helper to shared.helper

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• Merge branch 'main' into fix_mypy

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  ecdf2ad

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• fixed imports

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• added check for trailing whitespace to CI pipeline

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• check whitespace test on server side

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  f33dda2

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• play around with whitespace rules

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• fixed trailing newlines at EOF

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• changed docs/make.bat to UNIX format

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• do the whitespace test earlier

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• check the enforcement of whitespace rules

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• fixed trailing line at EOF of gitignore

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• recommit docs/make.bat with Windows newline chars

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• cleanly ignore windows file for whitespace check

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  8129872

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• removed ISSUES and TODO files

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• fixed simple typo

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• finished final simple fixes

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Commits on Dec 4, 2024

• Merge branch 'main' of github.com:troyvvgroup/quemb into final_simple_fixes_ruff

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• fixed wrong boolean in test

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