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docs: reformat docstrings in dftb_hamiltonian_gradient and `dftb_ex… Science image #39: Commit 55474bf pushed by WolfgangWenzel
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fix: correct relative import in test_state_coupling.py Science image #38: Commit a1d056f pushed by WolfgangWenzel
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chore: adding missing state-coupling files Science image #37: Commit 92947de pushed by WolfgangWenzel
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feat: add dftb_hamiltonian_gradient node to calculate TD-DFTB Hamil… Science image #36: Commit fc1d54a pushed by WolfgangWenzel
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fix: add dftbplus dependency and configure Python API in Docker Science image #35: Commit 82db5a1 pushed by WolfgangWenzel
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Merge pull request #1 from simstack/publish-container-sif Science image #34: Commit a454b88 pushed by WolfgangWenzel
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Publish the DFTB Apptainer SIF on the container-sif release. Science image #33: Commit 629ae66 pushed by WolfgangWenzel
5m 49s publish-container-sif
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feat: add dftb_excited_states node for TD-DFTB excited-state calcul… Science image #32: Commit 1d9aa0f pushed by WolfgangWenzel
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feat: add dftb_excited_states module with support for Casida TD-DFT… Science image #31: Commit 3b139d6 pushed by WolfgangWenzel
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chore: update Simstack to ww/new-features and set custom node name … Science image #30: Commit 40e2c27 pushed by WolfgangWenzel
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chore: update Simstack dependency to ww/new-features in Docker config Science image #29: Commit a8a89f7 pushed by WolfgangWenzel
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chore: update Simstack dependency to ww/new-features in Docker config Science image #28: Commit 4da7625 pushed by WolfgangWenzel
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fix: fixhing chart_generation in dftb_calculator.py Science image #27: Commit 66c4467 pushed by WolfgangWenzel
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feat: Simplify optimization logic, add optimization flag, and updat… Science image #26: Commit e1846f1 pushed by WolfgangWenzel
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chore: Add uv.lock to manage Python dependencies in `molecular_qm_d… Science image #25: Commit 61ba692 pushed by WolfgangWenzel
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feat: Add support for multiple geometry optimization methods (`steepe… Science image #24: Commit 006d7e1 pushed by WolfgangWenzel
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feat: Build DFTB+ from source with Python API support and update Sims… Science image #23: Commit 0968df1 pushed by WolfgangWenzel
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Revert "fix: Isolate DFTB+ jobs so concurrent runs cannot abort the c… Science image #22: Commit 4380d0c pushed by WolfgangWenzel
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fix: Isolate DFTB+ jobs so concurrent runs cannot abort the container Science image #21: Commit e16d8a9 pushed by WolfgangWenzel
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feat: Add list_tester for DFTB node testing and update Simstack dep… Science image #20: Commit 0a23ab2 pushed by WolfgangWenzel
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feat: Add metadata to DataSet and improve result formatting in `dft… Science image #19: Commit bc6cb95 pushed by WolfgangWenzel
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chore: Remove redundant parameter name in DataSetSection initiali… Science image #18: Commit 368254f pushed by WolfgangWenzel
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fix: Correct typo in serial_dftb_list_calculator function name Science image #17: Commit dafe5e1 pushed by WolfgangWenzel
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feat: Add serial_deftb_list_calculator node and update MassRunner… Science image #16: Commit 6f7fd3e pushed by WolfgangWenzel
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fix: Lower max concurrency to 1 in MassRunner for `dftb_list_calcul… Science image #15: Commit 8b348a7 pushed by WolfgangWenzel
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