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Review and update test modules#28

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gabrielasd merged 9 commits intomastertheochem/AtomDB:masterfrom db_teststheochem/AtomDB:db_testsCopy head branch name to clipboardMar 5, 2024

Commits

Commits on Feb 26, 2024

• Fix the lower bound for gaussian dataset grid and add tests.

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• Fix tests for gradients of density computed from HF with Slater basis sets.

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• Compare first derivative of density only for distances above half the covalent radius

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Commits on Feb 28, 2024

• [pre-commit.ci] auto fixes from pre-commit.com hooks

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Commits on Mar 4, 2024

• Add fixes to gaussian data tests

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• Add fixes to slater data tests

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Commits on Mar 5, 2024

• Add fixes to test_gaussian for clarity

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• Add fixes to test_numeric for consistency

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• Add fixes to test_wfn_slater for consistency

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