Clean detection of occupied orbital for PQE (#258) #138
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Node.js 16 actions are deprecated. Please update the following actions to use Node.js 20: actions/checkout@v3, conda-incubator/setup-miniconda@v2, codecov/codecov-action@v3. For more information see: https://github.blog/changelog/2023-09-22-github-actions-transitioning-from-node-16-to-node-20/.
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Mamba support is still experimental and can result in differently solved environments!
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