fix result dictionary (#136)

* Fix results dictionary

* Set read format to extxyz for singlepoint output

---------

Co-authored-by: alin elena <alin@elena.re>

aiida_mlip/parsers/sp_parser.py

@@ -98,7 +98,9 @@ def parse(self, **kwargs) -> int:
         with self.retrieved.open(xyz_output, "rb") as handle:
             self.out("xyz_output", SinglefileData(file=handle, filename=xyz_output))
 
-        content = read(Path(self.node.get_remote_workdir(), xyz_output))
+        content = read(
+            Path(self.node.get_remote_workdir(), xyz_output), format="extxyz"
+        )
         results = convert_numpy(content.todict())
         results_node = Dict(results)
         self.out("results_dict", results_node)

pyproject.toml

@@ -28,9 +28,9 @@ documentation = "https://stfc.github.io/aiida-mlip/"
 [tool.poetry.dependencies]
 python = "^3.9"
 aiida-core = "^2.5"
-ase = "^3.22.1"
+ase = "^3.23.0"
 voluptuous = "^0.14"
-janus-core = "^v0.5.0b0"
+janus-core = "^v0.6.0b0"
 
 [tool.poetry.group.dev.dependencies]
 coverage = {extras = ["toml"], version = "^7.4.1"}

tests/calculations/configs/config_janus.yaml

@@ -1,4 +1,3 @@
 properties:
   - "energy"
-out: "results.xyz"
 arch: mace_mp

tests/calculations/test_geomopt.py

@@ -91,7 +91,7 @@ def test_run_opt(model_folder, janus_code):
     assert "traj_output" in result
     assert "traj_file" in result
     assert result["traj_output"].numsteps == 3
-    assert result["final_structure"].cell[0][1] == pytest.approx(2.8442048309822)
+    assert result["final_structure"].cell[0][1] == pytest.approx(2.8438848145858)
     assert result["xyz_output"].filename == "aiida-results.xyz"
 
 

tests/calculations/test_singlepoint.py

@@ -122,12 +122,11 @@ def test_run_sp(model_folder, janus_code):
 
     singlePointCalculation = CalculationFactory("mlip.sp")
     result = run(singlePointCalculation, **inputs)
-
     assert "results_dict" in result
     obtained_res = result["results_dict"].get_dict()
     assert "xyz_output" in result
-    assert obtained_res["info"]["energy"] == pytest.approx(-6.7575203839729)
-    assert obtained_res["info"]["stress"][0][0] == pytest.approx(-0.005816546985101)
+    assert obtained_res["info"]["mace_energy"] == pytest.approx(-6.7575203839729)
+    assert obtained_res["info"]["mace_stress"][0] == pytest.approx(-0.005816546985101)
 
 
 def test_example(example_path):