For a specific mpid, use mp_api to identify it's a Primary Calculation or Secondary Calculation.

[hongyi-zhao]

I have the following script:

from mp_api.client import MPRester

# 设置目标material_id
material_id = "mp-1183063"

with MPRester() as mpr:
    # 获取材料信息
    tasks = mpr.materials.search(material_ids=[material_id])

    # 初始化列表来存储所有任务信息
    all_tasks = []

    for task in tasks:
        for mpid, dft_type in task.calc_types.items():
            task_info = mpr.materials.tasks.search(task_ids=[mpid])[0]
            all_tasks.append({
                'mpid': mpid,
                'dft_type': str(dft_type),  # 转换为字符串
                'last_updated': task_info.last_updated
            })

    # 按last_updated排序所有任务
    all_tasks.sort(key=lambda x: x['last_updated'])

    # 打印所有任务信息，并标记R2SCAN任务
    print(f"Tasks for material {material_id} in chronological order:")
    for i, task in enumerate(all_tasks, 1):
        r2scan_flag = " (R2SCAN)" if "R2SCAN" in task['dft_type'] else ""
        print(f"{i}. MPID: {task['mpid']}, Type: {task['dft_type']}{r2scan_flag}, Last Updated: {task['last_updated']}")

    # 找出R2SCAN任务
    r2scan_tasks = [task for task in all_tasks if "R2SCAN" in task['dft_type']]

    if r2scan_tasks:
        print("\nR2SCAN tasks found:")
        for task in r2scan_tasks:
            print(f"MPID: {task['mpid']}, Type: {task['dft_type']}, Last Updated: {task['last_updated']}")
    else:
        print("\nNo R2SCAN tasks found for this material.")

It generates the following output:

Retrieving MaterialsDoc documents: 100%|█████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 14716.86it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 19418.07it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 12018.06it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 11650.84it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 10922.67it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 12018.06it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 11814.94it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 11848.32it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 11618.57it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 11554.56it/s]
Tasks for material mp-1183063 in chronological order:
1. MPID: mp-1183063, Type: GGA Structure Optimization, Last Updated: 2019-01-11 11:43:27.830000
2. MPID: mp-1383698, Type: GGA Static, Last Updated: 2020-05-03 14:53:11.108000
3. MPID: mp-1757249, Type: GGA NSCF Uniform, Last Updated: 2020-07-23 03:44:17.290000
4. MPID: mp-1933559, Type: GGA Static, Last Updated: 2021-02-10 02:16:44.369000
5. MPID: mp-1626915, Type: GGA NSCF Uniform, Last Updated: 2021-02-22 08:53:53.912000
6. MPID: mp-1957696, Type: R2SCAN Structure Optimization (R2SCAN), Last Updated: 2021-03-05 06:35:44.432000
7. MPID: mp-1951473, Type: PBESol Structure Optimization, Last Updated: 2021-03-05 13:40:42.669000
8. MPID: mp-2091866, Type: GGA NSCF Uniform, Last Updated: 2021-07-13 01:05:36.311000
9. MPID: mp-2309155, Type: GGA NSCF Uniform, Last Updated: 2022-06-10 11:43:35.117000

R2SCAN tasks found:
MPID: mp-1957696, Type: R2SCAN Structure Optimization, Last Updated: 2021-03-05 06:35:44.432000

On the other hand, according to the information shown on the corresponding webpage:

As you can see, these tasks can be divided into two major categories: primary calculation and secondary calculation. So, is it possible for me to determine the specific category of a particular mpid by using mp_api, aka, to identify whether it belongs to the primary calculation or the **secondary calculation **?

Regards,
Zhao

[hongyi-zhao]

See #3884 for the related discussion.