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A
.github\workflows\tests.yaml
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src\quacc\recipes\newtonnet\core.py
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src\quacc\calculators\vasp\presets\DefaultSetHSE06.yaml
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src\quacc\recipes\onetep\__init__.py
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.codecov.yml
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src\quacc\recipes\onetep\core.py
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src\quacc\calculators\vasp\presets\DefaultSetMetaGGA.yaml
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src\quacc\recipes\orca\_base.py
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src\quacc\calculators\espresso\presets\__init__.py
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src\quacc\recipes\psi4\__init__.py
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src\quacc\calculators\vasp\presets\QMOFSet.yaml
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src\quacc\recipes\psi4\core.py
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.pre-commit-config.yaml
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src\quacc\recipes\torchsim\core.py
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src\quacc\recipes\tblite\phonons.py
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src\quacc\calculators\vasp\presets\SlabSetPBE.yaml
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.github\dependabot.yml
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src\quacc\__init__.py
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src\quacc\calculators\espresso\presets\esm_semiconductors_slab_efficiency.yaml
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src\quacc\calculators\vasp\presets\magmoms_qmof.yaml
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