fix conflicts

deepmodeling · Sep 20, 2024 · 614fde7 · 614fde7
2 parents 9bc8a68 + c1d6c73
commit 614fde7
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Showing 33 changed files with 4,145 additions and 253 deletions.
diff --git a/dpdata/abacus/md.py b/dpdata/abacus/md.py
@@ -12,6 +12,7 @@
     get_cell,
     get_coords,
     get_geometry_in,
+    get_mag_force,
     kbar2evperang3,
 )
 
@@ -199,6 +200,9 @@ def get_frame(fname):
         stress[iframe] *= np.linalg.det(cells[iframe, :, :].reshape([3, 3]))
     if np.sum(np.abs(stress[0])) < 1e-10:
         stress = None
+
+    magmom, magforce = get_mag_force(outlines)
+
     data = {}
     data["atom_names"] = atom_names
     data["atom_numbs"] = natoms
@@ -213,5 +217,9 @@ def get_frame(fname):
     if not isinstance(data["virials"], np.ndarray):
         del data["virials"]
     data["orig"] = np.zeros(3)
+    if len(magmom) > 0:
+        data["spins"] = magmom
+    if len(magforce) > 0:
+        data["mag_forces"] = magforce
 
     return data
diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py
@@ -13,6 +13,7 @@
     get_cell,
     get_coords,
     get_geometry_in,
+    get_mag_force,
     kbar2evperang3,
 )
 
@@ -198,6 +199,8 @@ def get_frame(fname):
         lines, atomnumber
     )
 
+    magmom, magforce = get_mag_force(lines)
+
     data = {}
     data["atom_names"] = atom_names
     data["atom_numbs"] = natoms
@@ -211,4 +214,9 @@ def get_frame(fname):
     data["stress"] = stress
     data["orig"] = np.zeros(3)
 
+    if len(magmom) > 0:
+        data["spins"] = magmom
+    if len(magforce) > 0:
+        data["mag_forces"] = magforce
+
     return data