| schema_version = "1.1" | |
| [task] | |
| name = "apodex-ai/task-055-opp-c60-xtb-igm" | |
| description = "根据初始的OPP与C60富勒烯，利用xTB方法分别在力场和最常见级别快速优化复合物的结构，并利用Multiwfn对OPP与C60富勒烯之间的相互作用使用IGM方法配合VMD进行可视化并输出快照" | |
| authors = [{ name = "Apodex AI & GADE Union" }] | |
| keywords = ["xTB", "GFN2-xTB", "GFN-FF", "Multiwfn", "IGM", "VMD", "fullerene"] | |
| [metadata] | |
| frontierchallenge_task_id = "task_055_opp_c60_xtb_igm" | |
| difficulty = "medium" | |
| category = "半经验方法计算；相互作用分析；格点文件可视化" | |
| [agent] | |
| user = "mambauser" | |
| timeout_sec = 14400.0 | |
| network_mode = "public" | |
| [verifier] | |
| timeout_sec = 14400.0 | |
| [environment] | |
| network_mode = "public" | |
| build_timeout_sec = 3600.0 | |
| cpus = 4 | |
| memory_mb = 4096 | |
| storage_mb = 4096 | |
| gpus = 0 | |
| # LOCAL_SMOKE_ONLY: agent network changed to public because macOS Docker cannot enforce Harbor allowlists. | |