Updated README.md; Added option to choose grid id for fingerprint creation

README.md

+This package implements fingerprints of the electronic density-of-states (DOS) for the evaluation of similarity of materials based on their electronic structures.
+
+The fingerprints are based on a modification on the D-Fingerprints presented in Ref. [1].
+Our modification allows to target specific energy ranges for the evaluation of the similarity of the electronic structure.
+As a similarity measure we use the Tanimoto coefficient [2].
+
+# Usage
+
+Fingerprints are instances of the `DOSFingerprint()` class and can be calculated by providing the energy in [Joule] and the DOS in [states/unit cell/Joule] to the `calculate()` method. Furthermore, the parameters of a non-uniform grid can be chosen. The default grid is specialized on the energy range between -10 and 5 eV and emphasizes the upper valence region.
+
+```Python
+from nomad_dos_fingerprints import DOSFingerprint
+dos_fingerprint = DOSFingerprint().calculate(<dos_energies>,<dos_values>)
+```
+
+To evaluate the similarity, the function `tanimoto_similarity()` can be used:
+
+```Python
+from nomad_dos_fingerprints import tanimoto_similarity
+tc = tanimoto_similarity(dos_fingerprint_1, dos_fingerprint_2)
+```
+
+# References
+
+[1] Isayev _et al._, Chem. Mater. 2015, 27, 3, 735–743 (doi:10.1021/cm503507h)
+
+[2] P. Willet _et al._, J. Chem. Inf. Comput . 38 , 983 996 (1998) (doi:10.1021/ci9800211)

nomad_dos_fingerprints/DOSfingerprint.py

@@ -14,10 +14,10 @@ class DOSFingerprint():
         self.filling_factor = 0
         self.grid_id = None
 
-    def calculate(self, dos_energies, dos_values):
+    def calculate(self, dos_energies, dos_values, grid_id = 'dg_cut:56:-2:7:(-10, 5)'):
         energy, dos = self._convert_dos(dos_energies, dos_values)
         raw_energies, raw_dos = self._integrate_to_bins(energy, dos)
-        grid = Grid().create()
+        grid = Grid().create(grid_id = grid_id)
         self.grid_id = grid.get_grid_id()
         self.indices, self.bins = self._calculate_bytes(raw_energies, raw_dos, grid)
         return self