public release 3.0.0 - see README and CHANGES for details

projects/twoatom/twoatom-hemi.json

@@ -0,0 +1,90 @@
+{
+  // line comments using // or # prefix are allowed as an extension of JSON syntax
+  "project": {
+    "__module__": "projects.twoatom.twoatom",
+    "__class__": "TwoatomProject",
+    "job_name": "twoatom0001",
+    "job_tags": [],
+    "description": "",
+    "mode": "single",
+    "directories": {
+      "data": "",
+      "output": ""
+    },
+    "keep_files": [
+      "cluster",
+      "model",
+      "scan",
+      "report",
+      "population"
+    ],
+    "keep_best": 10,
+    "keep_levels": 1,
+    "time_limit": 24,
+    "log_file": "",
+    "log_level": "WARNING",
+    "cluster_generator": {
+      "__class__": "TwoatomCluster",
+      "atom_types": {
+        "A": "N",
+        "B": "Ni"
+      },
+      "model_dict": {
+        "dAB": "dNNi",
+        "th": "pNNi",
+        "ph": "aNNi"
+      }
+    },
+    "atomic_scattering_factory": "InternalAtomicCalculator",
+    "multiple_scattering_factory": "EdacCalculator",
+    "model_space": {
+        "dNNi": {
+          "start": 2.109,
+          "min": 2.0,
+          "max": 2.25,
+          "step": 0.05
+        },
+        "pNNi": {
+          "start": 15.0,
+          "min": 0.0,
+          "max": 30.0,
+          "step": 1.0
+        },
+        "V0": {
+          "start": 21.966,
+          "min": 15.0,
+          "max": 25.0,
+          "step": 1.0
+        },
+        "Zsurf": {
+          "start": 1.449,
+          "min": 0.5,
+          "max": 2.0,
+          "step": 0.25
+        }
+    },
+    "domains": [
+      {
+        "default": 0.0
+      }
+    ],
+    "scans": [
+      {
+        // class name as it would be used in the project module
+        "__class__": "mp.ScanLoader",
+        // any placeholder key from project.directories can be used
+        "filename": "{project}/twoatom_hemi_250e.etpi",
+        "emitter": "N",
+        "initial_state": "1s",
+        "is_modf": false
+      }
+    ],
+    "optimizer_params": {
+      "pop_size": 0,
+      "seed_file": "",
+      "seed_limit": 0,
+      "recalc_seed": true,
+      "table_file": ""
+    }
+  }
+}