add example 08

ICAMS · Sep 28, 2023 · 377a4d8 · 377a4d8
1 parent 3d20b6c
commit 377a4d8
Show file tree

Hide file tree

Showing 3 changed files with 50 additions and 34 deletions.
diff --git a/examples/example_08/input.1.yaml b/examples/example_08/input.1.yaml
@@ -0,0 +1,25 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: ts
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure: 0.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature:
+  - 1200.0
+  - 1400.0
diff --git a/examples/example_08/input.2.yaml b/examples/example_08/input.2.yaml
@@ -0,0 +1,25 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: tscale
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure: 0.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature:
+  - 1200.0
+  - 1400.0
diff --git a/examples/example_08/input.yaml b/examples/example_08/input.yaml