volcengine-qcclient 0.1.5

A Python client for volcengine quantum chemistry service.

volcengine-qcclient

A Python client for volcano engine quantum chemistry service.

Installation

pip install volcengine-qcclient

Usage

High-level SDK.

1. run GPU4PySCF tasks.

import os
import requests
import h5py
import tarfile

from volcengine_qcclient import QcBatchJob


# download_output download output of qc task to ./{task_id}/ dir.
def download_output(url, task_id):
    os.mkdir(f"./{task_id}")
    if ".h5" in url:
        output_h5 = f"./{task_id}/output.h5"
        open(output_h5, 'wb').write(requests.get(url).content)
    elif "tar.gz" in url:
        output_targz = f"./{task_id}/output.tar.gz"
        open(output_targz, 'wb').write(requests.get(url).content)
        with tarfile.open(output_targz, 'r:gz') as tar:
            tar.extractall(path=f"./{task_id}")
        os.remove(output_targz)
    else:
        print("unsupported file type")


if __name__ == '__main__':
    ak = "{volc_ak}"
    sk = "{volc_sk}"

    # init batch_job
    batch_job = QcBatchJob(ak=ak, sk=sk)

    # load molecules.
    molecules = [
        '''
3
Water molecule
O          0.00000        0.00000        0.11779
H          0.00000        0.75545       -0.47116
H          0.00000       -0.75545       -0.47116
        '''
    ]

    batch_job.load_molecules(from_list=molecules)

    # set task config.
    task_config = {
        "spin": 0,
        "charge": 0,
        "basis": "def2-tzvpp",
    }
    # submit task.
    task_type = "sp"
    task_ids = batch_job.submit(task_type=task_type, task_config=task_config)
    print(task_ids)

    # wait for task to finish.
    batch_job.wait()

    # get tasks when batch_job finished.
    tasks = batch_job.get_tasks()
    print(tasks)

    # download output to ./{task_id}/
    task = tasks[0]
    download_output(task["OutputUrl"], task["Id"])

    # operation with output.
    if task_type in ["sp", "opt"]:
        with h5py.File(f"./{task['Id']}/output.h5", 'r') as f:
            print(f.keys())
    elif task_type == "pysisyphus":
        # print keys in `final_hessian.h5`.
        with h5py.File(f"./{task['Id']}/final_hessian.h5", 'r') as f:
            print(f.keys())

        # print keys in `optimization.h5`
        with h5py.File(f"./{task['Id']}/final_hessian.h5", 'r') as f:
            print(f.keys())

        # print final_geometry.xyz
        with open(f"./{task['Id']}/final_geometry.xyz", 'r') as f:
            print(f.read())

2. run pysisyphus tasks.

import os
import requests
import h5py
import tarfile

from volcengine_qcclient import QcBatchJob


# download_output download output of qc task to ./{task_id}/ dir.
def download_output(url, task_id):
    os.mkdir(f"./{task_id}")
    if ".h5" in url:
        output_h5 = f"./{task_id}/output.h5"
        open(output_h5, 'wb').write(requests.get(url).content)
    elif "tar.gz" in url:
        output_targz = f"./{task_id}/output.tar.gz"
        open(output_targz, 'wb').write(requests.get(url).content)
        with tarfile.open(output_targz, 'r:gz') as tar:
            tar.extractall(path=f"./{task_id}")
        os.remove(output_targz)
    else:
        print("unsupported file type")


if __name__ == '__main__':
    ak = "{volc_ak}"
    sk = "{volc_sk}"

    # init batch_job
    batch_job = QcBatchJob(ak=ak, sk=sk)

    # load molecules.
    molecules = [
        '''
3
Water molecule
O          0.00000        0.00000        0.11779
H          0.00000        0.75545       -0.47116
H          0.00000       -0.75545       -0.47116
        '''
    ]

    batch_job.load_molecules(from_list=molecules)

    # set task config.
    task_config = {}
    # submit task.
    task_type = "pysisyphus"
    task_ids = batch_job.submit(task_type=task_type, task_config=task_config)
    print(task_ids)

    # wait for task to finish.
    batch_job.wait()

    # get tasks when batch_job finished.
    tasks = batch_job.get_tasks()
    print(tasks)

    # download output to ./{task_id}/
    task = tasks[0]
    download_output(task["OutputUrl"], task["Id"])

    # operation with output.
    if task_type in ["sp", "opt"]:
        with h5py.File(f"./{task['Id']}/output.h5", 'r') as f:
            print(f.keys())
    elif task_type == "pysisyphus":
        # print keys in `final_hessian.h5`.
        with h5py.File(f"./{task['Id']}/final_hessian.h5", 'r') as f:
            print(f.keys())

        # print keys in `optimization.h5`
        with h5py.File(f"./{task['Id']}/final_hessian.h5", 'r') as f:
            print(f.keys())

        # print final_geometry.xyz
        with open(f"./{task['Id']}/final_geometry.xyz", 'r') as f:
            print(f.read())

Low level SDK:

see low-level.md