Create mp_mcp.py

mp_mcp.py

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+from mp_api.client import MPRester
+import pymatgen.core as mp
+import gradio as gr
+from typing import Literal
+import os
+
+mpr = MPRester(os.getenv("MP_API_KEY"))
+
+available_fields = ['nsites', 'elements', 'nelements', 'composition', 'composition_reduced', 'formula_pretty', 'formula_anonymous', 'chemsys', 'volume', 'density', 'density_atomic', 'symmetry', 'property_name', 'material_id', 'structure', 'task_ids', 'uncorrected_energy_per_atom', 'energy_per_atom', 'formation_energy_per_atom', 'energy_above_hull', 'is_stable', 'equilibrium_reaction_energy_per_atom', 'decomposes_to', 'xas', 'grain_boundaries', 'band_gap', 'cbm', 'vbm', 'efermi', 'is_gap_direct', 'is_metal', 'bandstructure', 'dos', 'dos_energy_up', 'dos_energy_down', 'is_magnetic', 'ordering', 'total_magnetization', 'total_magnetization_normalized_vol', 'total_magnetization_normalized_formula_units', 'num_magnetic_sites', 'num_unique_magnetic_sites', 'types_of_magnetic_species', 'bulk_modulus', 'shear_modulus', 'universal_anisotropy', 'homogeneous_poisson', 'e_total', 'e_ionic', 'e_electronic', 'n', 'e_ij_max', 'weighted_surface_energy_EV_PER_ANG2', 'weighted_surface_energy', 'weighted_work_function', 'surface_anisotropy', 'shape_factor', 'has_reconstructed']
+
+def material_property_search(formula:str=None, elements: list[str]=None, num_sites_min:int=None, num_sites_max:int=None, spacegroup_number:int=None, fields: list[available_fields] = available_fields):
+    props = ['material_id','formula_pretty']
+    print(fields)
+    search_params = {}
+    if elements!="None":
+        elements = elements.replace(',',' ').split(" ")
+        search_params["elements"] = elements
+    if formula!="None":
+        search_params["formula"] = formula
+    if spacegroup_number!=0:
+        search_params["spacegroup_number"] = spacegroup_number
+    if type(fields) == str: #list comprehension from string
+        if fields[0] == '[' and fields[-1] == ']':
+            fields = fields.strip('[]').replace(" ","").split("','")
+        else:
+            fields = [fields]
+    props = list(dict.fromkeys(props+fields))
+    search_params["num_sites"] = (num_sites_min, num_sites_max)
+    search_params["fields"] = props
+    print(search_params)
+    
+    try:
+        search=mpr.summary.search(**search_params)
+    except:
+        return "search failed"
+        
+    results = []
+    for i in search:
+        a = i.__dict__
+        b = {}
+        for j in props:
+            b[j] = a[j]
+        results.append(b)
+    return results
+    
+def structure_from_id(material_id):
+    struc = mpr.get_structure_by_material_id(material_id)
+    return print(struc)
+    
+    
+demo = gr.Interface(
+    fn=material_property_search,
+    inputs=[
+        gr.Textbox(label="Formula", value="None"), 
+        gr.Textbox(label="Elements", value="None"), 
+        gr.Number(label="Min Sites", value=0),
+        gr.Number(label="Max Sites", value=100), 
+        gr.Number(label="Spacegroup Number", value=0), 
+        gr.CheckboxGroup(choices=list(available_fields), value=['material_id','formula_pretty','band_gap'])
+    ],
+    outputs=gr.JSON(),
+    title="Materials Project Search",
+    description="Search for materials by given parameters"
+)
+if __name__ == "__main__":
+    demo.launch(mcp_server=True, share=True)