diff --git a/examples/example_08/input.1.yaml b/examples/example_08/input.1.yaml new file mode 100644 index 0000000..0dd237e --- /dev/null +++ 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 new file mode 100644 index 0000000..1745cc2 --- /dev/null +++ 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 deleted file mode 100644 index 4435758..0000000 --- a/examples/example_08/input.yaml +++ /dev/null @@ -1,34 +0,0 @@ -element: Cu -mass: 63.546 -calculations: -- mode: ts - temperature: [1200, 1400] - pressure: [0] - lattice: [FCC] - repeat: [5, 5, 5] - reference_phase: [solid] - n_iterations: 1 - lattice_constant: 3.697 - pair_style: eam/alloy - pair_coeff: "* * ../potentials/Cu01.eam.alloy Cu" - n_equilibration_steps: 10000 - n_switching_steps: 25000 - -- mode: tscale - temperature: [1200, 1400] - pressure: [0] - lattice: [FCC] - repeat: [5, 5, 5] - reference_phase: [solid] - n_iterations: 1 - lattice_constant: 3.697 - pair_style: eam/alloy - pair_coeff: "* * ../potentials/Cu01.eam.alloy Cu" - n_equilibration_steps: 10000 - n_switching_steps: 25000 - -queue: - scheduler: local - cores: 4 - commands: - - conda activate calphy