Releases: zhyan0603/GPUMDkit
GPUMDkit v1.5.3
What's Changed
- Debug on Jan. 06, 2026 by @xinwuchn in #76
- update plt_pdos by @Wang-Ziyang in #77
- Add CP2K log converter to format conversion tools by @Deal23 in #78
- Update cp2k_log2xyz.py by @Deal23 in #79
- Enhance CP2K-to-extended-XYZ converter with mixed structure support and CP2K 2025+ compatibility by @Deal23 in #81
- Some updates by @zhyan0603 in #80
- Some updates by @zhyan0603 in #83
- Add New Structural Analysis and Visualization Features for ABO3 Workflows by @MoseyQAQ in #84
- Refactor/sample structures argparse pathlib by @LePingKYXK in #85
- Add tutorial for Polar Material Analysis including GPUMDkit calculato… by @MoseyQAQ in #88
- Add structural analysis scripts and refactor argparse integration by @zhyan0603 in #86
- Modify the plot of SHC by @xinwuchn in #89
- Add GPUMD plotting scripts: cohesive, viscosity, RDF+PMF by @kylinguo2016 in #93
- Modified viscosity plotting script plt_viscosity.py by @shengjie-tang in #94
- Some updates by @zhyan0603 in #91
New Contributors
- @Deal23 made their first contribution in #78
- @kylinguo2016 made their first contribution in #93
Full Changelog: v1.5.0...v1.5.3
Contributors
Assets 2
GPUMDkit v1.5.0
What's Changed
- add notes for -plt charge by @zhyan0603 in #57
- Data post-processing and plotting for heat transfer simulations. by @xinwuchn in #59
- Heat transfer plt by @xinwuchn in #61
- add -plt emd/nemd/hnemd by @zhyan0603 in #60
- Create parallel_pynep_select_structs.py by @hsianghualite in #62
- parallel pynep and some updates by @zhyan0603 in #63
- docs: add comprehensive CONTRIBUTING.md with contribution workflows by @Copilot in #65
- Enhanced documentation with improved Scripts READMEs and comprehensive tutorial guide by @Copilot in #66
- Simplify GPUMDkit tutorials documentation using Scripts READMEs by @Copilot in #67
- fix a bug from -plt train by @zhyan0603 in #69
- upload plt_pdos.py by @Wang-Ziyang in #75
- Refactor GPUMDkit by @zhyan0603 in #73
New Contributors
- @xinwuchn made their first contribution in #59
- @hsianghualite made their first contribution in #62
- @Copilot made their first contribution in #65
- @Wang-Ziyang made their first contribution in #75
Full Changelog: v1.4.0...v1.5.0
Contributors
Assets 2
GPUMDkit 1.4.0
What's Changed
- update some scripts and support gnep by @zhyan0603 in #33
- new features and bug fixes by @zhyan0603 in #34
- add -re_atoms by @DianHuang1999 in #36
- Some Updates by @zhyan0603 in #35
- add -cif2pos and -cif2exyz by @STandBY0714 in #38
- Some Updates by @zhyan0603 in #37
- add -replicate by @BoyiSitu in #41
- Support for generating corresponding POTCAR files for POSCAR files containing incomplete element sets. by @DrMYRT in #39
- Made small modifications by @shengjie-tang in #44
- Use symbol pair as suffix of output for dimer plot by @MoseyQAQ in #48
- Some Updates by @zhyan0603 in #45
- Some updates by @zhyan0603 in #50
- Improvement for the perturb_structure.py by @LePingKYXK in #54
- Add neptrain to get descriptor sampling structure by @tang070205 in #55
- Some Updates by @zhyan0603 in #56
New Contributors
- @DianHuang1999 made their first contribution in #36
- @STandBY0714 made their first contribution in #38
- @BoyiSitu made their first contribution in #41
- @DrMYRT made their first contribution in #39
- @shengjie-tang made their first contribution in #44
- @MoseyQAQ made their first contribution in #48
- @LePingKYXK made their first contribution in #54
- @tang070205 made their first contribution in #55
Full Changelog: v1.3.0...v1.4.0
Contributors
Assets 2
v1.3.0
🚀 GPUMDkit v1.3.0 Release Notes
⚠️ Important Notice
We strongly recommend all users to use the main or dev branches to access the most up-to-date and stable code. These branches include the latest features, bug fixes, and enhancements, ensuring the best experience with GPUMDkit.
✨ New Features and Improvements
As the repository does not provide a detailed changelog from v1.0.0 to v1.3.0, the following summarizes the features available in v1.3.0 based on the current repository status (as of July 11, 2025). These may include additions or enhancements since v1.0.0:
🔄 Format Conversion Tools
Tools for converting various file formats used in molecular dynamics simulations:
outcar2exyz: Convert OUTCAR to extended XYZ formatposcar2exyz: Convert POSCAR to extended XYZ formatcastep2exyz: Convert CASTEP files to extended XYZ formatcp2k2exyz: Convert CP2K files to extended XYZ formatlammpstrj2exyz: Convert LAMMPS trajectory files to extended XYZ format
📊 Analysis Tools
New and improved tools for analyzing molecular dynamics data:
energy_range: Analyze energy ranges in simulation outputsrmse: Compute root-mean-square error (RMSE) for validation tasksdistance: Calculate interatomic distances for structural analysis
🧑💻 User Experience Enhancements
- Improved command-line interface for better usability
- Streamlined automation for common workflows, reducing the need for manual scripting
📚 How to Use
For detailed usage instructions, please refer to the official documentation and tutorials:
🙏 Acknowledgments
Thank you for using GPUMDkit!
For feedback or contributions, feel free to submit a pull request on GitHub or contact the developer:
Zihan YAN
📧 yanzihan@westlake.edu.cn
GPUMDkit v1.0.0
GPUMDkit v1.0.0 - Spring Festival Gift 🎉
GPUMDkit is a toolkit for the GPUMD (Graphics Processing Units Molecular Dynamics) program. It provides a set of tools to streamline the use of common scripts in GPUMD and NEP (neuroevolution potential), simplifying workflows and enhancing efficiency.
Key Features
- Simplified Script Invocation: Easily run scripts for GPUMD and NEP.
- Workflow Automation: Automate common tasks to save time and reduce manual intervention.
- User-Friendly Interface: Intuitive shell commands designed to enhance user experience.
Future Plans
- Expand Post-Processing Modules: Develop additional tools for data analysis and visualization.
- Enhance User Interface: Improve the interface for better accessibility and usability.
- Optimize Performance and Compatibility: Increase efficiency and support for various versions of GPUMD and related software.
May this toolkit bring you both efficiency and joy in your research. Thank you for your support, and we look forward to your feedback as we continue to improve GPUMDkit!
Finally! 🎉 Happy Spring Festival! 🎉