Various updates following GP's comments.

src/atomate2/abinit/jobs/base.py

@@ -273,7 +273,7 @@ def make(
         )
 
         # Run abinit
-        run_abinit(
+        run_status = run_abinit(
             abinit_cmd=job_config.settings.ABINIT_CMD,
             mpirun_cmd=job_config.settings.ABINIT_MPIRUN_CMD,
             wall_time=job_config.wall_time,
@@ -286,7 +286,7 @@ def make(
             job_config.workdir,
             critical_events=self.critical_events,
             run_number=run_number,
-            # structure_fixed=self.structure_fixed,
+            run_status=run_status,
         )
         task_doc.task_label = self.name
 

src/atomate2/abinit/run.py

@@ -46,6 +46,8 @@ def run_abinit(
 
     command.append(INPUT_FILE_NAME)
 
+    status = "completed"
+
     with open(LOG_FILE_NAME, "w") as stdout, open(STDERR_FILE_NAME, "w") as stderr:
         process = subprocess.Popen(command, stdout=stdout, stderr=stderr)
 
@@ -58,5 +60,7 @@ def run_abinit(
                 remaining_time = max_end_time - current_time
                 if remaining_time < 5 * SLEEP_TIME_STEP:
                     process.terminate()
+                    status = "killed"
 
         process.wait()
+    return status

src/atomate2/abinit/schemas/core.py

@@ -82,7 +82,7 @@ def from_directory(
         source: str = "log",
         critical_events=None,
         run_number=1,
-        # structure_fixed=True,
+        run_status=None,
     ) -> _T:
         """Build AbinitTaskDocument from directory."""
         # Files required for the job analysis.

src/atomate2/abinit/sets/base.py

@@ -11,6 +11,7 @@
 from abipy.abio.inputs import AbinitInput
 from abipy.flowtk.psrepos import get_repo_from_name
 from abipy.flowtk.utils import Directory, irdvars_for_ext
+from monty.json import MontyEncoder
 from pymatgen.core.structure import Structure
 from pymatgen.io.abinit.pseudos import PseudoTable
 from pymatgen.io.core import InputGenerator, InputSet
@@ -55,7 +56,14 @@ def __init__(
         self.input_files = input_files
         self.link_files = link_files
         self.validation = validation
-        super().__init__(inputs={INPUT_FILE_NAME: abinit_input})
+        super().__init__(
+            inputs={
+                INPUT_FILE_NAME: abinit_input,
+                "abinit_input.json": json.dumps(
+                    abinit_input.as_dict(), cls=MontyEncoder
+                ),
+            }
+        )
 
     def write_input(
         self,
@@ -366,6 +374,10 @@ def get_input_set(  # type: ignore
             params = self.get_params(
                 instance_or_class=self, kwargs=kwargs, prev_gen=None
             )
+            if prev_outputs is not None and not self.prev_outputs_deps:
+                raise RuntimeError(
+                    f"Previous outputs not allowed for {self.__class__.__name__}."
+                )
             abinit_input = self.get_abinit_input(
                 structure=structure,
                 pseudos=pseudos,
@@ -407,14 +419,6 @@ def check_format_prev_dirs(self, prev_dirs):
             return None
         if isinstance(prev_dirs, (str, Path)):
             return [str(prev_dirs)]
-        if not isinstance(prev_dirs, (list, tuple)):
-            raise RuntimeError(
-                "Previous directories should be provided as a list "
-                "or tuple of str or a single str."
-            )
-        for prev_dir in prev_dirs:
-            if not isinstance(prev_dir, (str, Path)):
-                raise RuntimeError("Previous directory should be a str or a Path.")
         return [str(prev_dir) for prev_dir in prev_dirs]
 
     def resolve_deps(self, prev_dirs, deps, check_runlevel=True):

tests/abinit/sets/test_base.py

@@ -19,18 +19,21 @@
 
 
 class TestAbinitInputSet:
-    def test_init(self):
-        abinit_input = "FakeAbinitInput"
+    def test_init(self, abinit_test_dir):
+        abinit_input = load_abinit_input(
+            os.path.join(abinit_test_dir, "abinit_inputs"), fname="abinit_input_Si.json"
+        )
         ais = AbinitInputSet(abinit_input=abinit_input)
-        assert ais.inputs == {"run.abi": abinit_input}
+        assert set(ais.inputs.keys()) == {"run.abi", "abinit_input.json"}
+        assert ais.inputs["run.abi"] == abinit_input
+        assert '"@class": "AbinitInput"' in ais.inputs["abinit_input.json"]
         assert ais.input_files is None
         assert ais.link_files is True
         ais = AbinitInputSet(
             abinit_input=abinit_input,
             input_files=["/some/input/file", "/some/other/input/file"],
             link_files=False,
         )
-        assert ais.inputs == {"run.abi": abinit_input}
         assert ais.input_files == ["/some/input/file", "/some/other/input/file"]
         assert ais.link_files is False
 
@@ -203,16 +206,6 @@ def test_check_format_prev_dirs(self):
         assert prev_outputs == ["/some/path"]
         prev_outputs = aisg.check_format_prev_dirs(Path("/some/path"))
         assert prev_outputs == ["/some/path"]
-        with pytest.raises(
-            RuntimeError,
-            match=r"Previous directories should be provided as a list "
-            "or tuple of str or a single str.",
-        ):
-            aisg.check_format_prev_dirs(3.5)
-        with pytest.raises(
-            RuntimeError, match=r"Previous directory should be a str or a Path."
-        ):
-            aisg.check_format_prev_dirs(["/some/path", 3.5])
         prev_outputs = aisg.check_format_prev_dirs(
             ["/some/path", Path("/some/other/path")]
         )