.github build(deps): bump pypa/cibuildwheel from 2.21 to 2.22 (#4408) Nov 24, 2024 backend breaking(pt): drop PyTorch 2.0 support (#4383) Nov 20, 2024 data style: add-> Nonetype hints and apply TCH and PYI rules (#4352) Nov 14, 2024 ...
.github backend data deepmd doc _static data development freeze getting-started images inference install model nvnmd test third-party train troubleshooting Makefile README api_op.rst backend.md cli.rst conf.py credits.rst env.md environment.yml index.rst license.rst logo.md make.bat requirements...
Github网站:GitHub - deepmodeling/deepmd-kit: A deep learning package for many-body potential energy representation and molecular dynamics DeepModeling社区的教程:DeePMD-kit’s documentation — DeePMD-kit documentation (deepmodeling.com) 介绍视频(蔻享):王啸洋:A tutorial introduction to DeePMD-kit (koush...
Keywords deepmd Install npm ideepmd-kit Repository github.com/deepmodeling/deepmd-kit Homepage github.com/deepmodeling/deepmd-kit#readme Weekly Downloads 1 Version 2.2.7 License LGPL-3.0 Unpacked Size 433 kB Total Files 5 Last publish a year ago ...
文章中的代码和模型已放在jupter notebook中,可下载后运行:https://github.com/Angel-Jia/dp-tutorial/blob/main/deepmd/tutorial/model_descriptor_inference.ipynb 本篇教程将介绍如何使用deepmd和训练好的模型,得到数据集上descriptor或模型的输出结果,descriptor的输出结果可以作为特征在下游任务中使用。
git clone https://github.com/deepmodeling/deepmd-kit.git Train the example cd deepmd-kit/examples/water/se_e2_a dp train input.json Freeze the model dp freeze -o frozen_model.pb Run the LAMMPS example simulation cd ../lmp cp ../se_e2_a/frozen_model.pb . mpirun --allow-run-as-ro...
.github build(deps): bump codecov/codecov-action from 4 to 5 (#4374) 1个月前 backend breaking(pt): drop PyTorch 2.0 support (#4383) 1个月前 data style: add-> Nonetype hints and apply TCH and PYI rules (#4352) 2个月前 deepmd ...
第二步:在DeePMD环境下对数据集OUTCAR进行数据转化,借助dpdata程序实现(https://github.com/deepmodeling/dpdata/),可以直接输入命令处理,也可写成脚本,利用脚本(dpslice.py)对数据集进行切片。 #终端直接输入命令(庚子超算)。需要先进入DeePMD环境:module avail查看可用软件列表(确定DeePMD-kit版本),module load anaco...
Please follow our github webpage to download the latest released version and development version. DeePMD-kit offers multiple installation methods. It is recommend using easily methods like offline packages, conda and docker. One may manually install DeePMD-kit by following the instuctions on installin...
DeePMD-kit’s documentation Edit on GitHub DeePMD-kit’s documentation DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based models of interatomic potential energy and force field and to perform molecular dynamics (MD). This ...