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Merged
jan-janssen merged 3 commits into from
Mar 14, 2025
Merged

Use dict keys as strings #13

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dde3ae0
Use dict keys as strings
jan-janssen Mar 14, 2025
7c92f0a
bug fix
jan-janssen Mar 14, 2025
e187f5e
another fix
jan-janssen Mar 14, 2025
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Use dict keys as strings
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@jan-janssen
jan-janssen committed Mar 14, 2025
commit dde3ae0f46f8c8552e263293ab62607aba54ce80
4 changes: 2 additions & 2 deletions quantum_espresso_workflow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ def generate_structures(structure, strain_lst):
structure_strain.cell * strain ** (1 / 3), scale_atoms=True
)
structure_lst.append(structure_strain)
return {str(i): atoms_to_json_dict(atoms=s) for i, s in enumerate(structure_lst)}
return {f"s_{i}": atoms_to_json_dict(atoms=s) for i, s in enumerate(structure_lst)}


def plot_energy_volume_curve(volume_lst, energy_lst):
Expand Down Expand Up @@ -110,4 +110,4 @@ def atoms_to_json_dict(atoms):
else:
json_dict[key] = value

return json_dict
return json_dict
10 changes: 5 additions & 5 deletions workflow_qe.json
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Original file line number Diff line number Diff line change
Expand Up @@ -47,35 +47,35 @@
{"target": 2, "targetHandle": "structure", "source": 1, "sourceHandle": "structure"},
{"target": 2, "targetHandle": "strain_lst", "source": 18, "sourceHandle": null},
{"target": 3, "targetHandle": "working_directory", "source": 19, "sourceHandle": null},
{"target": 20, "targetHandle": "structure", "source": 2, "sourceHandle": "0"},
{"target": 20, "targetHandle": "structure", "source": 2, "sourceHandle": "s_0"},
{"target": 20, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 20, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 20, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 20, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 3, "targetHandle": "input_dict", "source": 20, "sourceHandle": null},
{"target": 4, "targetHandle": "working_directory", "source": 22, "sourceHandle": null},
{"target": 23, "targetHandle": "structure", "source": 2, "sourceHandle": "1"},
{"target": 23, "targetHandle": "structure", "source": 2, "sourceHandle": "s_1"},
{"target": 23, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 23, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 23, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 23, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 4, "targetHandle": "input_dict", "source": 23, "sourceHandle": null},
{"target": 5, "targetHandle": "working_directory", "source": 24, "sourceHandle": null},
{"target": 25, "targetHandle": "structure", "source": 2, "sourceHandle": "2"},
{"target": 25, "targetHandle": "structure", "source": 2, "sourceHandle": "s_2"},
{"target": 25, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 25, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 25, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 25, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 5, "targetHandle": "input_dict", "source": 25, "sourceHandle": null},
{"target": 6, "targetHandle": "working_directory", "source": 26, "sourceHandle": null},
{"target": 27, "targetHandle": "structure", "source": 2, "sourceHandle": "3"},
{"target": 27, "targetHandle": "structure", "source": 2, "sourceHandle": "s_3"},
{"target": 27, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 27, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 27, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
{"target": 27, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
{"target": 6, "targetHandle": "input_dict", "source": 27, "sourceHandle": null},
{"target": 7, "targetHandle": "working_directory", "source": 28, "sourceHandle": null},
{"target": 29, "targetHandle": "structure", "source": 2, "sourceHandle": "4"},
{"target": 29, "targetHandle": "structure", "source": 2, "sourceHandle": "s_4"},
{"target": 29, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
{"target": 29, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
{"target": 29, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
Expand Down