app.py

import logging
import os
import pathlib
import shutil
import tempfile
from pathlib import Path
from collections import defaultdict

import gradio as gr
import pandas as pd
from gt4sd.properties.crystals import CRYSTALS_PROPERTY_PREDICTOR_FACTORY

logger = logging.getLogger(__name__)
logger.addHandler(logging.NullHandler())

suffix_dict = {"metal_nonmetal_classifier": [".csv"]}


def create_temp_file(path: str) -> str:
    temp_dir = tempfile.gettempdir()
    temp_folder = os.path.join(temp_dir, "gt4sd_crystal")
    os.makedirs(temp_folder, exist_ok=True)
    # Clean up directory
    for i in os.listdir(temp_folder):
        print("Removing", i)
        os.remove(os.path.join(temp_folder, i))

    temp_path = os.path.join(temp_folder, path.split("/")[-1])
    shutil.copy2(path, temp_path)
    return temp_path


def main(property: str, data_file: str):

    print(data_file, data_file.name)

    if data_file is None:
        raise TypeError("You have to pass either an input file for the crystal model")

    prop_name = property.replace(" ", "_").lower()

    # Copy file into a UNIQUE temporary directory
    # if data_file.name.endswith("cfsdfsdsv"):
    #     file_path = Path(create_temp_file(data_file.orig_name))
    # else:
    #     file_path = Path(create_temp_file(data_file.name))
    file_path = Path(create_temp_file(data_file.name))
    folder = file_path.parent
    if file_path.suffix == ".cif":
        if ".cif" not in suffix_dict.get(prop_name, [".cif", ".zip"]):
            raise ValueError(
                f"For this property, provide {suffix_dict[prop_name]}, not `.cif`."
            )
        input_path = folder
    elif file_path.suffix == ".csv":
        if ".csv" not in suffix_dict.get(prop_name, [".cif", ".zip"]):
            raise ValueError(
                f"For this property, provide {suffix_dict.get(prop_name, ['.cif', '.zip'])}, not `.csv`."
            )
        input_path = file_path
    elif file_path.suffix == ".zip":
        if ".zip" not in suffix_dict.get(prop_name, [".cif", ".zip"]):
            raise ValueError(
                f"For this property, provide {suffix_dict[prop_name]}, not `.zip`."
            )
        # Unzip zip
        shutil.unpack_archive(file_path, file_path.parent)
        if len(list(filter(lambda x: x.endswith(".cif"), os.listdir(folder)))) == 0:
            raise ValueError("No `.cif` files were found inside the `.zip`.")
        input_path = folder
    else:
        raise TypeError(
            "You have to pass a `.csv` (for `metal_nonmetal_classifier`),"
            " a `.cif` (for all other properties) or a `.zip` with multiple"
            f" `.cif` files. Not {type(data_file)}."
        )

    algo, config = CRYSTALS_PROPERTY_PREDICTOR_FACTORY[prop_name]
    # Pass hyperparameters if applicable
    kwargs = {"algorithm_version": "v0"}
    model = algo(config(**kwargs))

    result = model(input=input_path)
    return pd.DataFrame(result)


if __name__ == "__main__":

    # Preparation (retrieve all available algorithms)
    properties = list(CRYSTALS_PROPERTY_PREDICTOR_FACTORY.keys())[::-1]
    properties = list(map(lambda x: x.replace("_", " ").title(), properties))

    # Load metadata
    metadata_root = pathlib.Path(__file__).parent.joinpath("model_cards")

    examples = [
        ["Formation Energy", str(metadata_root.joinpath("7206075.cif"))],
        ["Bulk moduli", str(metadata_root.joinpath("crystals.zip"))],
        ["Metal Nonmetal Classifier", str(metadata_root.joinpath("metal.csv"))],
        ["Bulk moduli", str(metadata_root.joinpath("9000046.cif"))],
    ]

    with open(metadata_root.joinpath("article.md"), "r") as f:
        article = f.read()
    with open(metadata_root.joinpath("description.md"), "r") as f:
        description = f.read()

    demo = gr.Interface(
        fn=main,
        title="Crystal properties",
        inputs=[
            gr.Dropdown(properties, label="Property", value="Instability"),
            gr.File(
                file_types=[".cif", ".csv", ".zip"],
                label="Input file for crystal model",
            ),
        ],
        outputs=gr.DataFrame(label="Output"),
        article=article,
        description=description,
        examples=examples,
    )
    demo.launch(debug=True, show_error=True)