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author
Fei Yang
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Fix rebase integration and parameter metadata
1 parent 17c9547 commit 0a7bbb8

3 files changed

Lines changed: 14 additions & 14 deletions

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docs/parameters.yaml

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -22,7 +22,7 @@ parameters:
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type: Three Integers
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description: |
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Replicate the input STRU by Na, Nb, and Nc along its lattice vectors for distributed MDCell workflows. The default is 1 1 1, which preserves the input structure.
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default_value: "1 1 1"
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default_value: 1 1 1
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unit: ""
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availability: ""
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- name: calculation
@@ -1465,7 +1465,7 @@ parameters:
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category: Molecular dynamics
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type: Integer
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description: |
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The output frequency of OUT.${suffix}/MD_dump in molecular dynamics calculations, which includes lattice and atomic information. Set to 0 to disable MD_dump output; scalar MD progress remains printed to the terminal and running_md.log every step.
1468+
The output frequency of OUT.${suffix}/MD_dump in molecular dynamics calculations, which includes lattice and atomic information. Set to 0 to disable MD_dump output.
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default_value: "1"
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unit: ""
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availability: ""

source/source_io/module_parameter/read_input_item_md.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -194,7 +194,7 @@ Note that md_tlast is only used in NVT/NPT simulations. If md_tlast is unset or
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item.description = "Whether to output the TOTAL-FORCE table in OUT.${suffix}/running_md.log for MDCell molecular dynamics. This does not affect force calculation or molecular dynamics integration.";
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item.default_value = "True";
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item.unit = "";
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item.availability = "";
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item.set_availability("");
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read_sync_bool(input.mdp.md_out_force);
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this->add_item(item);
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}

source/source_md/test/lj_pot_test.cpp

Lines changed: 11 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -123,16 +123,16 @@ TEST_F(LJ_pot_test, mdcell_stress_includes_external_pressure)
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{
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ModuleESolver::ESolver_LJ p_esolver;
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MDCell mdcell = Setcell::setup_mdcell(ucell, param);
126-
p_esolver.before_all_runners(mdcell, param.inp);
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Input_para input = param.inp;
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p_esolver.before_all_runners(mdcell, input);
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p_esolver.runner(mdcell, 0);
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129-
Input_para& global_input = const_cast<Input_para&>(PARAM.inp);
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const double saved_press1 = global_input.press1;
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const double saved_press2 = global_input.press2;
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const double saved_press3 = global_input.press3;
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global_input.press1 = 1.0;
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global_input.press2 = 2.0;
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global_input.press3 = 3.0;
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const double saved_press1 = input.press1;
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const double saved_press2 = input.press2;
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const double saved_press3 = input.press3;
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input.press1 = 1.0;
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input.press2 = 2.0;
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input.press3 = 3.0;
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p_esolver.cal_stress(mdcell, stress);
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@@ -141,9 +141,9 @@ TEST_F(LJ_pot_test, mdcell_stress_includes_external_pressure)
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EXPECT_NEAR(stress(1, 1), p_esolver.lj_virial(1, 1) - 2.0 / unit_transform, doublethreshold);
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EXPECT_NEAR(stress(2, 2), p_esolver.lj_virial(2, 2) - 3.0 / unit_transform, doublethreshold);
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144-
global_input.press1 = saved_press1;
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global_input.press2 = saved_press2;
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global_input.press3 = saved_press3;
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input.press1 = saved_press1;
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input.press2 = saved_press2;
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input.press3 = saved_press3;
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}
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TEST_F(LJ_pot_test, RcutSearchRadius)

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