tasks/task_055_opp_c60_xtb_igm/task.toml

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.