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Projects Security Insights Additional navigation options master 3Branches51Tags Code Folders and files Name Last commit message Last commit date Latest commit Cannot retrieve latest commit at this time. History 813 Commits .github breaking: drop python 3.7 (#783) ...
.github breaking: drop python 3.7 (#783) 4个月前 benchmark chore: improve type annotations (#659) 1年前 docs breaking: drop python 3.7 (#783) 4个月前 dpdata update coords after shift_orig_zero (#803) 3个月前 plugin_example chore: improve type annotations (#659) ...
在Github上，dpdata在tests中给出了样例output：可以把这个文件download下来尝试是否可以被安装的dpdata读取...
https://github.com/deepmodeling/dpdata/issues/274 所以首先运行chmod +x Format 之后./Format 对 vasprun.xml 进行处理,然后再划分训练集和测试集: import dpdata import numpy as np # 读入 vasp/MD 格式的数据 data = dpdata.LabeledSystem('./vasprun.xml', fmt='vasp/xml' ) print('# 数据包含%d...
Install from source code:git clone https://github.com/deepmodeling/dpdata && pip install ./dpdata To test if the installation is successful, you may execute dpdata --version Supported packages dpdatais aimmed to support different kinds of atomistic packages: ...
首先,需要确认dpdata模块是否是一个已知的、广泛使用的Python库。你可以通过搜索引擎查询dpdata python,看是否有相关的官方文档、GitHub仓库或社区讨论。 如果dpdata是一个内部模块或特定项目中的模块,请确保你正在正确的项目环境中工作。检查Python环境路径配置: ...
For more information about the n2p2 format, please refer to https://compphysvienna.github.io/n2p2/topics/cfg_file.html Methods MultiModes() File mode for MultiSystems. from_bond_order_system(file_name, **kwargs) Implement BondOrderSystem.from that converts from this format to BondOrder...
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This PR was generated byhttps://github.com/regro/autotick-bot/actions/runs/1469859510, please use this URL for debugging Dependency Analysis Please note that this analysis ishighly experimental. The aim here is to make maintenance easier by inspecting the package's dependencies. Importantly this ...