diff --git a/examples/example_09/1.input.1.yaml b/examples/example_09/1.input.1.yaml new file mode 100644 index 0000000..f2b214d --- /dev/null +++ b/examples/example_09/1.input.1.yaml @@ -0,0 +1,23 @@ +calculations: +- element: Cu + lattice: FCC + lattice_constant: 3.697 + mass: 63.546 + mode: fe + 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 diff --git a/examples/example_09/1.input.2.yaml b/examples/example_09/1.input.2.yaml new file mode 100644 index 0000000..2ab9b99 --- /dev/null +++ b/examples/example_09/1.input.2.yaml @@ -0,0 +1,23 @@ +calculations: +- element: Cu + lattice: FCC + lattice_constant: 3.697 + mass: 63.546 + mode: fe + n_equilibration_steps: 10000 + n_iterations: 1 + n_switching_steps: 25000 + pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu' + pair_style: eam/alloy + pressure: 5000.0 + queue: + commands: + - conda activate calphy + cores: 4 + scheduler: local + reference_phase: solid + repeat: + - 5 + - 5 + - 5 + temperature: 1200.0 diff --git a/examples/example_09/1.input.3.yaml b/examples/example_09/1.input.3.yaml new file mode 100644 index 0000000..b803183 --- /dev/null +++ b/examples/example_09/1.input.3.yaml @@ -0,0 +1,23 @@ +calculations: +- element: Cu + lattice: FCC + lattice_constant: 3.697 + mass: 63.546 + mode: fe + n_equilibration_steps: 10000 + n_iterations: 1 + n_switching_steps: 25000 + pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu' + pair_style: eam/alloy + pressure: 10000.0 + queue: + commands: + - conda activate calphy + cores: 4 + scheduler: local + reference_phase: solid + repeat: + - 5 + - 5 + - 5 + temperature: 1200.0 diff --git a/examples/example_09/2.input.1.yaml b/examples/example_09/2.input.1.yaml new file mode 100644 index 0000000..34c2a6a --- /dev/null +++ b/examples/example_09/2.input.1.yaml @@ -0,0 +1,25 @@ +calculations: +- element: Cu + lattice: FCC + lattice_constant: 3.697 + mass: 63.546 + mode: pscale + 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 + - 10000.0 + queue: + commands: + - conda activate calphy + cores: 4 + scheduler: local + reference_phase: solid + repeat: + - 7 + - 7 + - 7 + temperature: 1200.0 diff --git a/examples/example_09/input1.yaml b/examples/example_09/input1.yaml deleted file mode 100644 index 7686c60..0000000 --- a/examples/example_09/input1.yaml +++ /dev/null @@ -1,21 +0,0 @@ -element: Cu -mass: 63.546 -calculations: -- mode: fe - temperature: 1200 - pressure: [0, 5000, 10000] - 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 diff --git a/examples/example_09/input2.yaml b/examples/example_09/input2.yaml deleted file mode 100644 index 974b721..0000000 --- a/examples/example_09/input2.yaml +++ /dev/null @@ -1,21 +0,0 @@ -element: Cu -mass: 63.546 -calculations: -- mode: pscale - temperature: 1200 - pressure: [0, 10000] - lattice: [FCC] - repeat: [7, 7, 7] - 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 diff --git a/examples/example_09/input3.yaml b/examples/example_09/input3.yaml deleted file mode 100644 index 6630441..0000000 --- a/examples/example_09/input3.yaml +++ /dev/null @@ -1,20 +0,0 @@ -element: Cu -mass: 63.546 -calculations: -- mode: pscale - temperature: 1200 - pressure: [10000, 20000] - lattice: [FCC] - repeat: [7, 7, 7] - reference_phase: [solid] - n_iterations: 1 - 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 diff --git a/examples/example_09/input4.yaml b/examples/example_09/input4.yaml deleted file mode 100644 index b42d895..0000000 --- a/examples/example_09/input4.yaml +++ /dev/null @@ -1,21 +0,0 @@ -element: Cu -mass: 63.546 -calculations: -- mode: fe - temperature: 1200 - pressure: [15000, 20000] - 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