xiaowangfeng
commented
4 months ago from mp_api.client import MPRester it isn't ok。
Closed xiaowangfeng closed 4 months ago
xiaowangfeng
commented
4 months ago from mp_api.client import MPRester it isn't ok。
munrojm
commented
4 months ago Pymatgen has been pinned in the latest client release to < 2024.2.20 until the bug is fixed over there.
xiaowangfeng
commented
4 months ago which version of Pymatgen can be used?
munrojm
commented
4 months ago Reinstall the latest version of the api client and it will enforce the correct pymatgen version.
xiaowangfeng
commented
4 months ago thanks，i solve the bug. i want to download the dataset, but i dont't know how to do it . could you help me? thanks again
munrojm
commented
4 months ago You will have to be more specific with what you need
xiaowangfeng
commented
4 months ago You will have to be more specific with what you need
for example if t nend to 'Find Si and O containing materials with a band gap greater than 0.5eV but less than 1.0eV', how to find and download the dataset. thanks
when i run import pymatgen from mp_api.client import MPRester from pymatgen.io.cif import CifWriter
API_KEY = "***" # 注册账号时给的KEY，具体位置是官网右上角my DashBoard mpr = MPRester(API_KEY) # 创建MPRester对象进行认证
docs = mpr.summary.search(band_gap=value, total_magnetization=value) # 这里设定搜索条件 id_list = [] for doc in docs: # 获取材料索引号 id_list.append(doc.material_id)
for id in id_list: # 读取材料的晶体结构并且下载 structure = mpr.get_structure_by_material_id(id) cif_writer = CifWriter(structure) cif_writer.write_file("SemiDatasets/" + id + ".cif")
Traceback (most recent call last): File "E:\materials_discovery-main\materials_discovery-main\untitled\material.py", line 2, in
from mp_api.client import MPRester
File "D:\Anaconda\envs\DL\lib\site-packages\mp_api\client__init__.py", line 8, in
from .mprester import MPRester
File "D:\Anaconda\envs\DL\lib\site-packages\mp_api\client\mprester.py", line 10, in
from emmet.core.electronic_structure import BSPathType
File "D:\Anaconda\envs\DL\lib\site-packages\emmet\core\electronic_structure.py", line 11, in
from pymatgen.analysis.magnetism.analyzer import (
File "D:\Anaconda\envs\DL\lib\site-packages\pymatgen\analysis\magnetism__init__.py", line 5, in
from pymatgen.analysis.magnetism.analyzer import (
File "D:\Anaconda\envs\DL\lib\site-packages\pymatgen\analysis\magnetism\analyzer.py", line 24, in
from pymatgen.transformations.advanced_transformations import MagOrderingTransformation, MagOrderParameterConstraint
File "D:\Anaconda\envs\DL\lib\site-packages\pymatgen\transformations\advanced_transformations.py", line 33, in
from pymatgen.io.ase import AseAtomsAdaptor
File "D:\Anaconda\envs\DL\lib\site-packages\pymatgen\io\ase.py", line 44, in
class MSONAtoms(Atoms, MSONable):
NameError: name 'Atoms' is not defined
how to solve the bug i don‘t know my e-mail：578855392@qq.com