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Update app.py
Browse files
app.py
CHANGED
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@@ -167,7 +167,7 @@ def md_wrapper(xyz_content, charge, spin, steps, tempK, timestep_fs, ensemble):
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)
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status = f"MD completed: {int(steps)} steps at {int(tempK)} K ({ensemble})"
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html_value =
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return (status, traj_path, log_text, script_text, explanation, html_value)
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except Exception as e:
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)
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status = f"MD completed: {int(steps)} steps at {int(tempK)} K ({ensemble})"
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html_value = traj_to_html(traj_path) if not HAVE_MOL3D else ""
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return (status, traj_path, log_text, script_text, explanation, html_value)
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except Exception as e:
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