config-test.json

{
    "main": {
        "material": "cysteine",
        "energy_model_interval": 5,
        "max_iteration": 10,
        "initial_number": 100
    },
    "data_generation": {},
    "energy_model": {},
    "relaxation": {
        "max": 5
    },
    "train_vae": {
        "cutoff": 2,
        "execute": "srun -n 1 -c 64 python",
        "epoches": 50,
        "config": {
            "io_dims": [
                6,
                2,
                5
            ],
            "layers": [
                32,
                32
            ],
            "r_kld": 0.01,
            "r_energy_w": -1
        }
    },
    "sample": {
        "number": 10,
        "expand": 0.2,
        "config": {
            "io_dims": [
                6,
                2,
                5
            ],
            "layers": [
                32,
                32
            ]
        }
    },
    "gp_model": {
        "boss_execute": "srun -n 1 -c 1 boss",
        "config": {
            "energy_pad": 0.3,
            "space_period": 2,
            "kernel": "stdp",
            "noise": 0.001,
            "template": "lib/config/boss.in.template"
        }
    },
    "gp_minimum": {
        "period": 2,
        "error": 0.001,
        "space_pad": 0,
        "config": {
            "kernel": "stdp2",
            "noise": 0.001
        }
    },
    "dft_energy": {
        "material": "cysteine",
        "aims_execute": "srun -n 64 -c 1 /scratch/project_2000724/Lincan/Aims/fhi-aims.200112_2/build_gnu/aims.200112_2.scalapack.mpi.x",
        "config": {
            "template": "lib/config/control.in.template",
            "xc": "pbe",
            "relax_geometry": null,
            "max_relaxation_steps": null
        }
    },
    "dft_relax": {
        "material": "cysteine",
        "aims_execute": "srun -n 64 -c 1 /scratch/project_2000724/Lincan/Aims/fhi-aims.200112_2/build_gnu/aims.200112_2.scalapack.mpi.x",
        "config": {
            "template": "lib/config/control.in.template",
            "xc": "pbe",
            "max_relaxation_steps": 100
        }
    }
}