msiron commited on
Commit
1517af1
·
1 Parent(s): 0bf9e36

110 PBE method in disclaimer, 110 by default

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Files changed (1) hide show
  1. app.py +5 -2
app.py CHANGED
@@ -188,7 +188,7 @@ elements_input = gr.Textbox(
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  # minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
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  # )
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  energy_correction_dropdown = gr.Dropdown(
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- choices=["Database specific, or MP2020", "The 110 PBE Method"],
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  label="Energy correction",
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  )
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  plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
@@ -204,11 +204,14 @@ warning_message += " scheme will be standardized in a soon to be released update
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  warning_message += " now please take caution when analyzing the results of this"
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  warning_message += " application."
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  message = '<div class="alert"><span class="closebtn" onclick="this.parentElement.style.display="none";">&times;</span>{}</div>Generate a phase diagram for a set of elements using LeMat-Bulk data.'.format(
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  warning_message
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  )
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  message += (
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- "<br>Built with <a href='https://pymatgen.org/' target='_blank'>Pymatgen</a>.<br>"
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  )
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  # Create Gradio interface
 
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  # minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
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  # )
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  energy_correction_dropdown = gr.Dropdown(
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+ choices=["The 110 PBE Method", "Database specific, or MP2020",],
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  label="Energy correction",
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  )
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  plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
 
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  warning_message += " now please take caution when analyzing the results of this"
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  warning_message += " application."
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+ warning_message += "<br> Additionally, we have provided the 110 PBE correction method"
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+ warning_message += " from <a href='https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/67252d617be152b1d0b2c1ef/original/a-simple-linear-relation-solves-unphysical-dft-energy-corrections.pdf' target='_blank'>Rohr et al (2024)</a>.<br>"
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+
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  message = '<div class="alert"><span class="closebtn" onclick="this.parentElement.style.display="none";">&times;</span>{}</div>Generate a phase diagram for a set of elements using LeMat-Bulk data.'.format(
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  warning_message
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  )
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  message += (
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+ "<br>Built with <a href='https://pymatgen.org/' target='_blank'>Pymatgen</a> and <a href='https://docs.crystaltoolkit.org/' target='_blank'>Crystal Toolkit</a>.<br>"
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  )
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  # Create Gradio interface