add example

Author: srmnitc

examples/example_01/input-mp.yaml

@@ -0,0 +1,32 @@
+calculations:
+- element: Fe
+  lattice: mp-13
+  mass: 55.845
+  md:
+    barostat_damping: 0.1
+    equilibration_control: nose_hoover
+    thermostat_damping: 0.1
+    timestep: 0.001
+  mode: fe
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Fe.eam'
+  pair_style: eam
+  pressure: 0.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature: 100.0
+  tolerance:
+    pressure: 1
+  materials_project:
+    api_key: MP_API_KEY
+