clean up interface

Author: jan-janssen

structuretoolkit/analyse/fitsnap.py

@@ -9,13 +9,18 @@
 def get_ace_descriptor_derivatives(
     structure: Atoms,
     atom_types: list[str],
-    ranks: list[int] = [1, 2, 3, 4, 5, 6],
-    lmax: list[int] = [1, 2, 2, 2, 1, 1],
-    nmax: list[int] = [22, 2, 2, 2, 1, 1],
+    ranks: list[int] = [1, 2, 3, 4],
+    lmax: list[int] = [0, 5, 2, 1],
+    nmax: list[int] = [22, 5, 3, 1],
+    mumax: int = 1,
     nmaxbase: int = 22,
-    rcutfac: float = 4.604694451,
-    lambda_value: float = 3.059235105,
-    lmin: list[int] = [1, 1, 1, 1, 1, 1],
+    erefs: list[float] = [0.0],
+    rcutfac: float = 4.5,
+    rcinner: float = 1.2,
+    drcinner: float = 0.01,
+    RPI_heuristic: str = "root_SO3_span",
+    lambda_value: float = 1.275,
+    lmin: list[int] = [0, 0, 1, 1],
     bzeroflag: bool = True,
     cutoff: float = 10.0,
 ) -> np.ndarray:
@@ -43,13 +48,19 @@ def get_ace_descriptor_derivatives(
             "ranks": " ".join([str(r) for r in ranks]),
             "lmax": " ".join([str(l) for l in lmax]),
             "nmax": " ".join([str(n) for n in nmax]),
+            "mumax": mumax,
             "nmaxbase": nmaxbase,
             "rcutfac": rcutfac,
+            "erefs": " ".join([str(e) for e in erefs]),
+            "rcinner": rcinner,
+            "drcinner": drcinner,
+            "RPI_heuristic": RPI_heuristic,
             "lambda": lambda_value,
             "type": " ".join(atom_types),
             "lmin": " ".join([str(l) for l in lmin]),
-            "bzeroflag": True,
+            "bzeroflag": bzeroflag,
             "bikflag": True,
+            "dgradflag": True,
         },
         "CALCULATOR": {
             "calculator": "LAMMPSPACE",

tests/test_fitsnap.py

@@ -55,13 +55,19 @@ def test_get_ace_descriptor_derivatives(self):
         mat_a = get_ace_descriptor_derivatives(
             structure=self.structure,
             atom_types=self.type,
-            ranks=[1, 2, 3, 4, 5, 6],
-            lmax=[1, 2, 2, 2, 1, 1],
-            nmax=[22, 2, 2, 2, 1, 1],
+            ranks=[1, 2, 3, 4],
+            lmax=[0, 5, 2, 1],
+            nmax=[22, 5, 3, 1],
+            mumax=1,
             nmaxbase=22,
-            rcutfac=4.604694451,
-            lambda_value=3.059235105,
-            lmin=[1, 1, 1, 1, 1, 1],
+            erefs=[0.0],
+            rcutfac=4.5,
+            rcinner=1.2,
+            drcinner=0.01,
+            RPI_heuristic="root_SO3_span",
+            lambda_value=1.275,
+            lmin=[0, 0, 1, 1],
+            bzeroflag=True,
             cutoff=10.0,
         )
-        self.assertEqual(mat_a.shape, (16, 68))
+        self.assertEqual(mat_a.shape, (16, 141))