abacus: fix bug of finding the final relax STRU (#1344)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

dpgen/auto_test/lib/abacus.py

@@ -1,4 +1,5 @@
 #!/usr/bin/python3
+import glob
 import os
 
 import dpdata
@@ -309,23 +310,23 @@ def final_stru(abacus_path):
  out_stru = bool(line.split()[1])
  logf = os.path.join(abacus_path, f"OUT.{suffix}/running_{calculation}.log")
  if calculation in ["relax", "cell-relax"]:
- if not out_stru:
+ if os.path.isfile(os.path.join(abacus_path, "OUT.%s/STRU_ION_D" % suffix)):
  return "OUT.%s/STRU_ION_D" % suffix
  else:
- with open(logf) as f1:
-  lines = f1.readlines()
- for i in range(1, len(lines)):
-  max_step = ""
- if "ALGORITHM --------------- ION=" in lines[-i]:
-  index_ben = lines[-i].index("ION=") + 4
-  index_end = lines[-i].index("ELEC")
-  max_step = int(lines[-i][index_ben:index_end])
-  if max_step < 2:
-  max_step = ""
-  else:
-  max_step -= 2
-  break
- return f"OUT.{suffix}/STRU_ION{str(max_step)}_D"
+ # find the final name by STRU_ION*_D,
+ # for abacus version < v3.2.2, there has no STRU_ION_D file but has STRU_ION0_D STRU_ION1_D ... STRU_ION10_D ...
+ # so we need to find the last STRU_ION*_D file
+ stru_ions = glob.glob(
+ os.path.join(abacus_path, f"OUT.{suffix}/STRU_ION*_D")
+ )
+ if len(stru_ions) > 0:
+ # sort the file name by the number in the file name
+ stru_ions.sort(key=lambda x: int(x.split("_")[-2][3:]))
+ final_stru_ion = os.path.basename(stru_ions[-1])
+ return f"OUT.{suffix}/{final_stru_ion}"
+ else:
+ # if there has no STRU_ION_D, return the input STRU
+  return "STRU"
  elif calculation == "md":
  with open(logf) as f1:
  lines = f1.readlines()

dpgen/data/gen.py

@@ -710,13 +710,16 @@ def make_scale_ABACUS(jdata):
  assert os.path.isfile(pos_src)
  else:
  try:
- pos_src = os.path.join(
- os.path.join(init_path, ii), "OUT.ABACUS/STRU_ION_D"
+ from dpgen.auto_test.lib.abacus import (
+ final_stru as abacus_final_stru,
  )
+
+ pos_src = abacus_final_stru(os.path.join(init_path, ii))
+ pos_src = os.path.join(init_path, ii, pos_src)
  assert os.path.isfile(pos_src)
  except Exception:
  raise RuntimeError(
- "not file %s, vasp relaxation should be run before scale poscar"
+ "Can not find STRU_ION_D in OUT.ABACUS!!!\nABACUS relaxation should be run before scale poscar"
  )
  scale_path = os.path.join(work_path, ii)
  scale_path = os.path.join(scale_path, "scale-%.3f" % jj)

tests/auto_test/test_abacus_property.py

@@ -174,6 +174,7 @@ def test_make_property_elastic(self):
  os.remove(
  os.path.realpath(os.path.join(self.equi_path, "OUT.ABACUS", "STRU_ION_D"))
  )
+ os.remove(os.path.realpath(os.path.join(self.equi_path, "STRU")))
  with self.assertRaises(RuntimeError):
  elastic.make_confs(work_path, self.equi_path, refine=False)