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Add conda package recipe
update skills
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This pull request introduces several improvements and updates across documentation, packaging, and developer guidance for GPUMDkit. The main highlights are the addition of a Conda publishing workflow, significant enhancements to developer and agent documentation, improved help and usage messages, and updated project URLs.
Key changes include:
1. Packaging & Distribution
.github/workflows/publish-conda.yml) to automate building and publishing the Conda package for multiple platforms, including upload to Anaconda.org on tagged releases..gitattributesrule to enforce LF line endings for all.shscripts, ensuring cross-platform compatibility.2. Documentation Updates
zhyan0603.github.iosite to the newgpumdkit.cndomain inREADME.mdandScripts/README.md. [1] [2] [3]2026-07-10). [1] [2] [3] [4]README.mdfor clarity, including the addition of-skilland-doctoroptions, and clarified usage instructions. [1] [2]3. Agent & Developer Guidance
AGENTS.mdto clarify project architecture, agent routing rules, and reference organization. The new version emphasizes agent skill usage, documentation structure, and strict change policies.CONTRIBUTING.mdto clarify the structure of agent skills, improve code and menu input conventions, and require more robust argument parsing and help messages in Python scripts. Also, shell and Python best practices are now more explicit. [1] [2] [3] [4] [5] [6] [7]4. Usability Improvements
Scripts/README.md, including more readable workflow tool menus and explicit support for new sampling modes. [1] [2]-dp2xyz(DeepMD npy → extxyz) to the main help table for better discoverability.These changes collectively improve the maintainability, usability, and distribution of GPUMDkit, making it easier for both users and contributors to interact with the project.