47 lines
1.5 KiB
JSON
47 lines
1.5 KiB
JSON
{
|
|
"id": "using-qtaim-and-wfn_task1",
|
|
"snapshot": "avogadro",
|
|
"instruction": "在 Avogadro 中，使用 QTAIM 插件的 Molecular Graph with Lone Pairs 功能打开 b2h6.wfn 文件。",
|
|
"source": "custom",
|
|
"config": [
|
|
{
|
|
"type": "launch",
|
|
"parameters": {
|
|
"command": [
|
|
"C:\\Avogadro2\\bin\\avogadro2.exe"
|
|
]
|
|
}
|
|
},
|
|
{
|
|
"type": "sleep",
|
|
"parameters": {
|
|
"seconds": 5
|
|
}
|
|
}
|
|
],
|
|
"trajectory": "trajectories/",
|
|
"related_apps": [
|
|
"avogadro"
|
|
],
|
|
"evaluator": {
|
|
"postconfig": [
|
|
{
|
|
"type": "sleep",
|
|
"parameters": {
|
|
"seconds": 3
|
|
}
|
|
}
|
|
],
|
|
"func": "vllm_eval"
|
|
},
|
|
"proxy": false,
|
|
"fixed_ip": false,
|
|
"possibility_of_env_change": "low",
|
|
"metadata": {
|
|
"input_files": [
|
|
"b2h6.wfn"
|
|
],
|
|
"steps": "1. 单击顶部菜单栏中的 \"Extensions\" 菜单项\n2. 将鼠标悬停在弹出的下拉菜单中的 \"QTAIM\" 菜单项上以展开子菜单\n3. 单击展开的子菜单中的 \"Molecular Graph with Lone Pairs...\" 菜单项\n4. 在弹出的文件选择窗口的文件列表中，单击选中名为 \"b2h6.wfn\" 的文件项\n5. 单击文件选择窗口右下角的 \"Open\" 按钮",
|
|
"steps_original": "1. 点击顶部菜单栏的 Extensions\n2. 在下拉菜单中悬停于 QTAIM 以展开子菜单\n3. 点击选择 Molecular Graph with Lone Pairs...\n4. 在弹出的文件选择窗口中，找到并选中 b2h6.wfn 文件\n5. 点击 Open 按钮加载文件并启动分析"
|
|
}
|
|
} |