Merge pull request #64 from aiidaplugins/feature/additional-cmdline-p…

…arameters

`BaseLammpsCalculation`: Add the optional `settings` input

aiida_lammps/calculations/lammps/base.py

@@ -64,7 +64,14 @@ def define(cls, spec):
             "parameters",
             valid_type=orm.Dict,
             required=False,
-            help="Parameters that control the ``LAMMPS`` calculation",
+            help="Parameters that control the input script generated for the ``LAMMPS`` calculation",
+        )
+        spec.input(
+            "settings",
+            valid_type=orm.Dict,
+            required=False,
+            validator=cls.validate_settings,
+            help="Additional settings that control the ``LAMMPS`` calculation",
         )
         spec.input(
             "input_restartfile",
@@ -196,6 +203,23 @@ def validate_inputs(cls, value, ctx):
                 "`parameters` have to be specified."
             )
 
+    @classmethod
+    def validate_settings(cls, value, ctx):
+        """Validate the ``settings`` input."""
+        if not value:
+            return
+
+        settings = value.get_dict()
+        additional_cmdline_params = settings.get("additional_cmdline_params", [])
+
+        if not isinstance(additional_cmdline_params, list) or any(
+            not isinstance(e, str) for e in additional_cmdline_params
+        ):
+            return (
+                "Invalid value for `additional_cmdline_params`, should be "
+                f"list of strings but got: {additional_cmdline_params}"
+            )
+
     def prepare_for_submission(self, folder):
         """
         Create the input files from the input nodes passed to this instance of the `CalcJob`.
@@ -268,10 +292,16 @@ def prepare_for_submission(self, folder):
         with folder.open(_input_filename, "w") as handle:
             handle.write(input_filecontent)
 
+        cmdline_params = ["-in", _input_filename, "-log", _logfile_filename]
+
+        if "settings" in self.inputs:
+            settings = self.inputs.settings.get_dict()
+            cmdline_params += settings.get("additional_cmdline_params", [])
+
         codeinfo = datastructures.CodeInfo()
         # Command line variables to ensure that the input file from LAMMPS can
         # be read
-        codeinfo.cmdline_params = ["-in", _input_filename, "-log", _logfile_filename]
+        codeinfo.cmdline_params = cmdline_params
         # Set the code uuid
         codeinfo.code_uuid = self.inputs.code.uuid
         # Set the name of the stdout

tests/test_calculations.py

@@ -704,8 +704,38 @@ def test_lammps_base_script(generate_calc_job, aiida_local_code_factory):
         """
     )
     stream = io.StringIO(content)
-    script = DataFactory("core.singlefile")(stream)
+    script = orm.SinglefileData(stream)
 
     inputs["script"] = script
     tmp_path, calc_info = generate_calc_job("lammps.base", inputs)
     assert (tmp_path / BaseLammpsCalculation._INPUT_FILENAME).read_text() == content
+
+
+def test_lammps_base_settings_invalid(generate_calc_job, aiida_local_code_factory):
+    """Test the validation of the ``settings`` input."""
+    inputs = {
+        "code": aiida_local_code_factory("lammps.base", "bash"),
+        "settings": orm.Dict({"additional_cmdline_params": ["--option", 1]}),
+        "metadata": {"options": {"resources": {"num_machines": 1}}},
+    }
+
+    with pytest.raises(
+        ValueError,
+        match=r"Invalid value for `additional_cmdline_params`, should be list of strings but got.*",
+    ):
+        generate_calc_job("lammps.base", inputs)
+
+
+def test_lammps_base_settings(generate_calc_job, aiida_local_code_factory):
+    """Test the ``BaseLammpsCalculation`` with the ``settings`` input."""
+    from aiida_lammps.calculations.lammps.base import BaseLammpsCalculation
+
+    inputs = {
+        "code": aiida_local_code_factory("lammps.base", "bash"),
+        "script": orm.SinglefileData(io.StringIO("")),
+        "settings": orm.Dict({"additional_cmdline_params": ["--option", "value"]}),
+        "metadata": {"options": {"resources": {"num_machines": 1}}},
+    }
+
+    _, calc_info = generate_calc_job("lammps.base", inputs)
+    assert calc_info.codes_info[0].cmdline_params[-2:] == ["--option", "value"]