Merge branch 'abacus-relax' of https://github.com/pxlxingliang/dpdata into abacus-relax

Author: root

dpdata/abacus/relax.py

@@ -89,7 +89,12 @@ def get_coords_from_log(loglines, natoms, stru_files=None):
                 coord_direct.append(False)
                 for k in range(2, 2 + natoms):
                     coords[-1].append(
-                        list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[1:4]))
+                        list(
+                            map(
+                                lambda x: float(x) * a0 * bohr2ang,
+                                loglines[i + k].split()[1:4],
+                            )
+                        )
                     )
             else:
                 assert False, "Unrecongnized coordinate type, %s, line:%d" % (  # noqa: UP031
@@ -108,7 +113,12 @@ def get_coords_from_log(loglines, natoms, stru_files=None):
             cells.append([])
             for k in range(1, 4):
                 cells[-1].append(
-                    list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[0:3]))
+                    list(
+                        map(
+                            lambda x: float(x) * a0 * bohr2ang,
+                            loglines[i + k].split()[0:3],
+                        )
+                    )
                 )
 
         elif line[1:14] == "final etot is" or "#TOTAL ENERGY#" in line:
@@ -123,7 +133,9 @@ def get_coords_from_log(loglines, natoms, stru_files=None):
     # we should read cell and coord from STRU_ION*_D files
     if len(energy) > 1 and len(coords) == 1:
         # the energies of all structrues are collected, but coords have only the first structure
-        if stru_files is not None and len(stru_files) > 1: # if stru_files are not only STRU_ION_D
+        if (
+            stru_files is not None and len(stru_files) > 1
+        ):  # if stru_files are not only STRU_ION_D
             stru_file_name = [os.path.basename(i) for i in stru_files]
             coords = coords[:1] + [np.nan for i in range(len(energy) - 1)]
             coord_direct = coord_direct[:1] + [False for i in range(len(energy) - 1)]