Add new chipss.py.

usnistgov · Nov 18, 2024 · 4df7723 · 4df7723
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diff --git a/chipsff/input_fast.json b/chipsff/input_fast.json
@@ -0,0 +1,62 @@
+{
+  "jid_list": ["JVASP-1002", "JVASP-816", "JVASP-867", "JVASP-1029", "JVASP-861", "JVASP-30", "JVASP-8169", "JVASP-890", "JVASP-8158", "JVASP-8118", "JVASP-107", "JVASP-39", "JVASP-7844", "JVASP-35106", "JVASP-1174", "JVASP-1372", "JVASP-91", "JVASP-1186", "JVASP-1408", "JVASP-105410", "JVASP-1177", "JVASP-79204", "JVASP-1393", "JVASP-1312", "JVASP-1327", "JVASP-1183", "JVASP-1192", "JVASP-8003", "JVASP-96", "JVASP-1198", "JVASP-1195", "JVASP-9147", "JVASP-41", "JVASP-34674", "JVASP-113", "JVASP-32", "JVASP-840", "JVASP-21195", "JVASP-981", "JVASP-969", "JVASP-802", "JVASP-943", "JVASP-14812", "JVASP-984", "JVASP-972", "JVASP-958", "JVASP-901", "JVASP-1702", "JVASP-931", "JVASP-963", "JVASP-95", "JVASP-1201", "JVASP-14837", "JVASP-825", "JVASP-966", "JVASP-993", "JVASP-23", "JVASP-828", "JVASP-1189", "JVASP-810", "JVASP-7630", "JVASP-819", "JVASP-1180", "JVASP-837", "JVASP-919", "JVASP-7762", "JVASP-934", "JVASP-858", "JVASP-895"],
+  "calculator_types": ["alignn_ff","chgnet"],
+  "properties_to_calculate": [
+    "relax_structure",
+    "calculate_ev_curve",
+    "calculate_elastic_tensor"
+  ],
+"bulk_relaxation_settings": {
+  "filter_type": "ExpCellFilter",
+  "relaxation_settings": {
+    "fmax": 0.05,
+    "steps": 200,
+    "constant_volume": false
+  }
+},
+  "phonon_settings": {
+    "dim": [2, 2, 2],
+    "distance": 0.2
+  },
+  "use_conventional_cell": true,
+  "surface_settings": {
+    "indices_list": [
+      [0, 1, 0],
+      [0,0,1]
+    ],
+    "layers": 4,
+    "vacuum": 18,
+    "relaxation_settings": {
+      "fmax": 0.05,
+      "steps": 200,
+      "constant_volume": true
+    },
+    "filter_type": "ExpCellFilter"
+  },
+  "defect_settings": {
+    "generate_settings": {
+      "on_conventional_cell": true,
+      "enforce_c_size": 8,
+      "extend": 1
+    },
+    "relaxation_settings": {
+      "fmax": 0.05,
+      "steps": 200,
+      "constant_volume": true
+    },
+    "filter_type": "ExpCellFilter"
+  },
+  "phonon3_settings": {
+    "dim": [2, 2, 2],
+    "distance": 0.2
+  },
+  "md_settings": {
+    "dt": 1,
+    "temp0": 35,
+    "nsteps0": 10,
+    "temp1": 200,
+    "nsteps1": 20,
+    "taut": 20,
+    "min_size": 10.0
+  }
+}