fix

src/quacc/calculators/espresso/espresso.py

@@ -66,8 +66,7 @@ def __init__(
             "wfcdir": os.environ.get("ESPRESSO_TMPDIR", "."),
         }
 
-        self.outfiles = {"fildos": "pwscf.dos",
-                         "filpdos": "pwscf.pdos_tot"}
+        self.outfiles = {"fildos": "pwscf.dos", "filpdos": "pwscf.pdos_tot"}
 
         self.test_run = test_run
 
@@ -209,17 +208,17 @@ def read_results(self, directory: Path | str) -> dict[str, Any]:
             fildos = self.outfiles["fildos"]
             with Path(fildos).open("r") as fd:
                 lines = fd.readlines()
-                fermi = float(re.search(r"-?\d+\.?\d*", lines[0])[0])
+                fermi = float(re.search(r"-?\d+\.?\d*", lines[0]).group(0))
                 dos = np.loadtxt(lines[1:])
             results = {fildos.name: {"dos": dos, "fermi": fermi}}
         elif self.binary == "projwfc":
             filpdos = self.outfiles["filpdos"]
             with Path(filpdos).open("r") as fd:
-                lines = fd.readlines()
-                energy = np.loadtxt(lines[0:])
-                dos = np.loadtxt(lines[1:])
-                pdos = np.loadtxt(lines[2:])
-            results = {filpdos.name: {"energy": energy,"dos": dos, "pdos": pdos}}
+                lines = np.loadtxt(fd.readlines())
+                energy = lines[1:, 0]
+                dos = lines[1:, 1]
+                pdos = lines[1:, 2]
+            results = {filpdos.name: {"energy": energy, "dos": dos, "pdos": pdos}}
         else:
             results = {}
 

src/quacc/recipes/espresso/dos.py

@@ -35,6 +35,7 @@ class ProjwfcSchema(TypedDict):
         non_scf_job: RunSchema
         projwfc_job: RunSchema
 
+
 @job
 def dos_job(
     prev_dir: str | Path,
@@ -78,6 +79,7 @@ def dos_job(
         copy_files=prev_dir,
     )
 
+
 @job
 def projwfc_job(
     prev_dir: str | Path,
@@ -307,4 +309,4 @@ def projwfc_flow(
         "static_job": static_results,
         "non_scf_job": non_scf_results,
         "projwfc_job": projwfc_results,
-    }
+    }

tests/core/recipes/espresso_recipes/test_dos.py

@@ -1,12 +1,14 @@
+from __future__ import annotations
+
 from pathlib import Path
 from shutil import which
 
 import pytest
 from ase.build import bulk
 from numpy.testing import assert_allclose
 
-from quacc.recipes.espresso.dos import dos_flow,projwfc_job, projwfc_flow
-from quacc.utils.files import copy_decompress_files,copy_decompress_tree
+from quacc.recipes.espresso.dos import dos_flow, projwfc_flow, projwfc_job
+from quacc.utils.files import copy_decompress_files, copy_decompress_tree
 
 pytestmark = pytest.mark.skipif(
     which("pw.x") is None or which("dos.x") is None, reason="QE not installed"
@@ -29,9 +31,11 @@ def test_projwfc_job(tmp_path, monkeypatch):
     copy_decompress_tree({DATA_DIR / "dos_test/": "pwscf.save/*.gz"}, tmp_path)
     copy_decompress_files([DATA_DIR / "Si.upf.gz"], tmp_path)
     output = projwfc_job(tmp_path)
+    print(output)
     assert output["name"] == "projwfc.x Projects-wavefunctions"
     assert output["parameters"]["input_data"]["projwfc"] == {}
 
+
 def test_dos_flow(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
 
@@ -135,4 +139,4 @@ def test_projwfc_flow(tmp_path, monkeypatch):
         == "TF"
     )
     assert output["non_scf_job"]["results"]["nbands"] == 8
-    assert output["non_scf_job"]["results"]["nspins"] == 1
+    assert output["non_scf_job"]["results"]["nspins"] == 1