Create README.md

README.md

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+ 
+``` javascript
+# pip install Pysimxrd
+
+Example:
+    from Pysimxrd import generator
+    from ase.db import connect
+
+    database = connect('demo.db')
+    entry_id = 1
+
+    x, y = generator.parser(database, entry_id)
+
+    import matplotlib.pyplot as plt
+    plt.plot(x,y)
+```
+# params
+``` javascript
+Simulate X-ray diffraction patterns based on a given database file and data ID.
+
+Parameters:
+    db_file (str): Path to the database file (e.g., 'cif.db').
+    data_id (int): The ID of the data entry to be processed.
+
+Optional Parameters:
+    deformation (bool, optional): Whether to apply deformation to the lattice. Defaults to False.
+    sim_model (str, optional): The simulation model to use. Can be 'WPEM' for WPEM simulation or None for conventional simulation. Defaults to None.
+    xrd (str, optional): The type of X-ray diffraction to simulate. Can be 'reciprocal' or 'real'. Defaults to 'reciprocal'.
+    
+    Sample Parameters:
+    grainsize (float, optional): Grain size of the specimen in Angstroms. Defaults to 20.0.
+    perfect_orientation (list of float, optional): Perfect orientation of the specimen in degrees. Defaults to [0.1, 0.1].
+    lattice_extinction_ratio (float, optional): Ratio of lattice extinction in deformation. Defaults to 0.01.
+    lattice_torsion_ratio (float, optional): Ratio of lattice torsion in deformation. Defaults to 0.01.
+    
+    Testing Condition Parameters:
+    thermo_vibration (float, optional): Thermodynamic vibration, the average offset of atoms, in Angstroms. Defaults to 0.1.
+    background_order (int, optional): The order of the background. Can be 4 or 6. Defaults to 6.
+    background_ratio (float, optional): Ratio of scattering background intensity to peak intensity. Defaults to 0.05.
+    mixture_noise_ratio (float, optional): Ratio of mixture vibration noise to peak intensity. Defaults to 0.02.
+    
+    Instrument Parameters:
+    dis_detector2sample (int, optional): Distance between the detector and the sample in mm. Defaults to 500.
+    half_height_slit_detector_H (int, optional): Half height of the slit-shaped detector in mm. Defaults to 50 (2H = 100 mm).
+    half_height_sample_S (int, optional): Half height of the sample in mm. Defaults to 25 (height = 50 mm).
+    zero_shift (float, optional): Zero shift of angular position in degrees. Defaults to 0.1.
+
+Returns:
+    tuple: A tuple containing the following elements:
+        - x: Lattice plane distance in the x-direction (in Angstroms) if xrd='real', or diffraction angle in the x-direction (in degrees) if xrd='reciprocal'.
+        - y: Corresponding diffraction intensity in the y-direction (arbitrary units).
+
+
+```