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Linting refactoring/2 ruff safe fixes#4

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mcocdawc wants to merge 42 commits intomaintroyvvgroup/quemb:mainfrom linting_refactoring/2_ruff_safe_fixestroyvvgroup/quemb:linting_refactoring/2_ruff_safe_fixesCopy head branch name to clipboard

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Commits on Nov 2, 2024

• Enable an automatic installation of the libdmet dependency

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• also updated requirements file

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• enable chem_dm_kBE_test.py test

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• added matplotlib dependency

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• forgot comma

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• change the expected correlation energy

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• don't skip tests in GitHub Actions

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Commits on Nov 4, 2024

• skip test_octane_BE2

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• move packages into src/ directory

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• install DMRG scf as part of test-suite

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• wrong directory in github actions

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• raise DMRG failing as error

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• pure syntactical refactoring according to PEP8

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• Did automatic save fixes by ruff

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Commits on Nov 6, 2024

• reenable all tests

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Commits on Nov 7, 2024

• fix small naming error in dmrg example

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Commits on Nov 12, 2024

• added .ruff.toml

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• reformat imports as well

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Commits on Nov 13, 2024

• fixed kbe_polyacetylene.py and turned into test

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• give better error when using density matching and BE1

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• fixed molbe_h8_density_matching.py example

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• turned the molbe_h8 examples into test

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• copied data to test directory

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• added reference octane FCIDUMPs

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• added test for fcidump writing

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Commits on Nov 14, 2024

• added FCIDUMP test (which fails!!! :-(( )

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• added test for fcidump writing

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• added test for molbe rdms

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• added another (currently failing) test from examples

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• turned QM/MM example into test

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• added failing test

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• properly renamed

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• added explicit failing tests

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• fixed fcidump writer test

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Commits on Nov 19, 2024

• avoid the custom libdmet

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

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• mark DMRG as currently known to fail

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• use distorted C1 octane for test

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• play around with molbe_io_fcidump test

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• fixed abs call

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• test if the deviation is consistent

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• mark molbe_io_fcidump_test.py as known to fail

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