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使用 Gaussian 软件执行量子化学计算，包括 DFT 结构优化、频率分析和单点能计算。生成 .log 和 .chk 文件，并将所有输出打包为 zip 压缩包。
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| name | gaussian_executor |
| description | 使用 Gaussian 软件执行量子化学计算，包括 DFT 结构优化、频率分析和单点能计算。生成 .log 和 .chk 文件，并将所有输出打包为 zip 压缩包。 |
| name_zh | 量子化学计算算子 |
| version | 1.0.0 |
| tag | 科学计算 |
| input_params | [{"name":"input_path","type":"string","required":true,"description":"输入 .gjf 文件路径"},{"name":"output_dir","type":"string","required":true,"description":"输出工作目录(输出文件都生成在此路径下)"},{"name":"log_output_path","type":"string","required":true,"description":"log 文件输出路径"},{"name":"chk_output_path","type":"string","required":true,"description":"chk 文件输出路径"},{"name":"compressed_output_path","type":"string","required":true,"description":"输出文件压缩包路径"},{"name":"other_param","type":"string","required":false,"default":"","description":"额外参数"}] |
| output_params | [{"name":"output_dir","type":"string","description":"输出工作目录(输出文件都生成在此路径下)"},{"name":"log_output_path","type":"string","description":"log 文件输出路径"},{"name":"chk_output_path","type":"string","description":"chk 文件输出路径"},{"name":"compressed_output_path","type":"string","description":"输出文件压缩包路径"}] |
| disciplinary_field | 化工 |
使用 Gaussian 软件执行量子化学计算，包括 DFT 结构优化、频率分析和单点能计算。生成 .log 和 .chk 文件，并将所有输出打包为 zip 压缩包。
python scripts/run_gaussian_executor.py --input_path <input_path> --output_dir <output_dir> --log_output_path <log_output_path> --chk_output_path <chk_output_path> --compressed_output_path <compressed_output_path> [--other_param <other_param>]
| 参数 | 类型 | 必填 | 默认值 | 说明 |
|---|---|---|---|---|
| input_path | string | 是 | - | 输入 .gjf 文件路径 |
| output_dir | string | 是 | - | 输出工作目录 |
| log_output_path | string | 是 | - | log 文件输出路径 |
| chk_output_path | string | 是 | - | chk 文件输出路径 |
| compressed_output_path | string | 是 | - | 输出文件压缩包路径 |
| other_param | string | 否 | 额外参数 |
| 参数 | 类型 | 默认值 | 说明 |
|---|---|---|---|
| log_output_path | string | - | log 文件输出路径 |
| chk_output_path | string | - | chk 文件输出路径 |
| compressed_output_path | string | - | 输出文件压缩包路径 |
python scripts/run_gaussian_executor.py --input_path input.gjf --output_dir outputs --log_output_path outputs/output.log --chk_output_path outputs/output.chk --compressed_output_path outputs/output.zip